1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one)

C136H128Cl6F5N31O15 — CID 159212846

About 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one)

1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one) (PubChem CID 159212846) has the molecular formula C136H128Cl6F5N31O15 and a molecular weight of 2744.43 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one).

Molecular Properties

• Compound Name: 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one)
• PubChem CID: 159212846
• Molecular Formula: C136H128Cl6F5N31O15
• Molecular Weight: 2744.43 g/mol
• Exact Mass: 2739.83
• IUPAC Name: 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one)
• SMILES: Cc1n[nH]c(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cn1cc([C@@H](c2ccc(Cl)c(F)c2)n2ccc(-c3nc(NC4CCOCC4)ncc3F)cc2=O)cn1.Cn1cc([C@H](c2ccc(Cl)c(F)c2)n2ccc(-c3nc(NC4CCOCC4)ncc3F)cc2=O)cn1.O=c1cc(-c2ccnc(NC3CC(O)C3)n2)ccn1[C@H](CO)c1cccc(Cl)c1.O=c1cc(-c2ccnc(NC3CC(O)C3)n2)ccn1[C@H](CO)c1cccc(Cl)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/2C25H23ClF2N6O2.C22H20ClFN6O2.C22H20ClN5O3.2C21H21ClN4O3/c2*1-33-14-17(12-30-33)24(16-2-3-19(26)20(27)10-16)34-7-4-15(11-22(34)35)23-21(28)13-29-25(32-23)31-18-5-8-36-9-6-18;1-12-21(13(2)29-28-12)27-22-25-7-5-18(26-22)14-6-8-30(20(32)10-14)19(11-31)15-3-4-16(23)17(24)9-15;23-15-1-2-19-18(12-15)26-20(31-19)13-28-8-4-14(11-21(28)29)17-3-7-24-22(27-17)25-16-5-9-30-10-6-16;2*22-15-3-1-2-14(8-15)19(12-27)26-7-5-13(9-20(26)29)18-4-6-23-21(25-18)24-16-10-17(28)11-16/h2*2-4,7,10-14,18,24H,5-6,8-9H2,1H3,(H,29,31,32);3-10,19,31H,11H2,1-2H3,(H,28,29)(H,25,26,27);1-4,7-8,11-12,16H,5-6,9-10,13H2,(H,24,25,27);2*1-9,16-17,19,27-28H,10-12H2,(H,23,24,25)/t2*24-;19-;;2*16?,17?,19-/m101.11/s1
• InChIKey: KQSDHMSVBDFWSF-VCDILSOKSA-N
• XLogP: 20.85
• TPSA: 578.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 35
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2744.43
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one)?

The IUPAC name of 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one) (CID 159212846) is 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one).

What is the SMILES notation for 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one)?

The canonical SMILES for 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one) is Cc1n[nH]c(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cn1cc([C@@H](c2ccc(Cl)c(F)c2)n2ccc(-c3nc(NC4CCOCC4)ncc3F)cc2=O)cn1.Cn1cc([C@H](c2ccc(Cl)c(F)c2)n2ccc(-c3nc(NC4CCOCC4)ncc3F)cc2=O)cn1.O=c1cc(-c2ccnc(NC3CC(O)C3)n2)ccn1[C@H](CO)c1cccc(Cl)c1.O=c1cc(-c2ccnc(NC3CC(O)C3)n2)ccn1[C@H](CO)c1cccc(Cl)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1nc2cc(Cl)ccc2o1.

What is the InChIKey of 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one)?

The InChIKey is KQSDHMSVBDFWSF-VCDILSOKSA-N. The full InChI is InChI=1S/2C25H23ClF2N6O2.C22H20ClFN6O2.C22H20ClN5O3.2C21H21ClN4O3/c2*1-33-14-17(12-30-33)24(16-2-3-19(26)20(27)10-16)34-7-4-15(11-22(34)35)23-21(28)13-29-25(32-23)31-18-5-8-36-9-6-18;1-12-21(13(2)29-28-12)27-22-25-7-5-18(26-22)14-6-8-30(20(32)10-14)19(11-31)15-3-4-16(23)17(24)9-15;23-15-1-2-19-18(12-15)26-20(31-19)13-28-8-4-14(11-21(28)29)17-3-7-24-22(27-17)25-16-5-9-30-10-6-16;2*22-15-3-1-2-14(8-15)19(12-27)26-7-5-13(9-20(26)29)18-4-6-23-21(25-18)24-16-10-17(28)11-16/h2*2-4,7,10-14,18,24H,5-6,8-9H2,1H3,(H,29,31,32);3-10,19,31H,11H2,1-2H3,(H,28,29)(H,25,26,27);1-4,7-8,11-12,16H,5-6,9-10,13H2,(H,24,25,27);2*1-9,16-17,19,27-28H,10-12H2,(H,23,24,25)/t2*24-;19-;;2*16?,17?,19-/m101.11/s1.

What are the key properties of 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one)?

1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one) has a molecular weight of 2744.43 g/mol, XLogP of 20.85, 35 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;bis(1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[(3-hydroxycyclobutyl)amino]pyrimidin-4-yl]pyridin-2-one) is sourced from PubChem (CID 159212846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).