2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one

C90H90Cl2F2N32O7 — CID 160584810

About 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one (PubChem CID 160584810) has the molecular formula C90H90Cl2F2N32O7 and a molecular weight of 1840.83 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one
• PubChem CID: 160584810
• Molecular Formula: C90H90Cl2F2N32O7
• Molecular Weight: 1840.83 g/mol
• Exact Mass: 1838.70
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one
• SMILES: CC[C@H](Nc1ncnc(N)c1-c1ccon1)c1nc2cccc(C)c2c(=O)n1C1CC1.CC[C@H](Nc1ncnc(N)c1-c1ccon1)c1nc2cccc(F)c2c(=O)n1C1CC1.CC[C@H](Nc1ncnc(N)c1-c1nc(COC)n(C)n1)c1nc2cccc(Cl)c2c(=O)n1C1CC1.CC[C@H](Nc1ncnc(N)c1-c1ncn(C)n1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1F
• InChI: InChI=1S/C24H21ClFN9O.C23H26ClN9O2.C22H23N7O2.C21H20FN7O2/c1-3-15(31-21-19(20(27)28-11-29-21)22-30-12-34(2)33-22)23-32-16-9-6-7-13(25)18(16)24(36)35(23)17-10-5-4-8-14(17)26;1-4-14(22-29-15-7-5-6-13(24)17(15)23(34)33(22)12-8-9-12)28-20-18(19(25)26-11-27-20)21-30-16(10-35-3)32(2)31-21;1-3-14(26-20-18(16-9-10-31-28-16)19(23)24-11-25-20)21-27-15-6-4-5-12(2)17(15)22(30)29(21)13-7-8-13;1-2-13(26-19-17(15-8-9-31-28-15)18(23)24-10-25-19)20-27-14-5-3-4-12(22)16(14)21(30)29(20)11-6-7-11/h4-12,15H,3H2,1-2H3,(H3,27,28,29,31);5-7,11-12,14H,4,8-10H2,1-3H3,(H3,25,26,27,28);4-6,9-11,13-14H,3,7-8H2,1-2H3,(H3,23,24,25,26);3-5,8-11,13H,2,6-7H2,1H3,(H3,23,24,25,26)/t15-;2*14-;13-/m0000/s1
• InChIKey: RCGHVRNAFNUFTI-RSWCYOLSSA-N
• XLogP: 14.26
• TPSA: 517.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.83
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one (CID 160584810) is 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one is CC[C@H](Nc1ncnc(N)c1-c1ccon1)c1nc2cccc(C)c2c(=O)n1C1CC1.CC[C@H](Nc1ncnc(N)c1-c1ccon1)c1nc2cccc(F)c2c(=O)n1C1CC1.CC[C@H](Nc1ncnc(N)c1-c1nc(COC)n(C)n1)c1nc2cccc(Cl)c2c(=O)n1C1CC1.CC[C@H](Nc1ncnc(N)c1-c1ncn(C)n1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1F.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one?

The InChIKey is RCGHVRNAFNUFTI-RSWCYOLSSA-N. The full InChI is InChI=1S/C24H21ClFN9O.C23H26ClN9O2.C22H23N7O2.C21H20FN7O2/c1-3-15(31-21-19(20(27)28-11-29-21)22-30-12-34(2)33-22)23-32-16-9-6-7-13(25)18(16)24(36)35(23)17-10-5-4-8-14(17)26;1-4-14(22-29-15-7-5-6-13(24)17(15)23(34)33(22)12-8-9-12)28-20-18(19(25)26-11-27-20)21-30-16(10-35-3)32(2)31-21;1-3-14(26-20-18(16-9-10-31-28-16)19(23)24-11-25-20)21-27-15-6-4-5-12(2)17(15)22(30)29(21)13-7-8-13;1-2-13(26-19-17(15-8-9-31-28-15)18(23)24-10-25-19)20-27-14-5-3-4-12(22)16(14)21(30)29(20)11-6-7-11/h4-12,15H,3H2,1-2H3,(H3,27,28,29,31);5-7,11-12,14H,4,8-10H2,1-3H3,(H3,25,26,27,28);4-6,9-11,13-14H,3,7-8H2,1-2H3,(H3,23,24,25,26);3-5,8-11,13H,2,6-7H2,1H3,(H3,23,24,25,26)/t15-;2*14-;13-/m0000/s1.

What are the key properties of 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one?

2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one has a molecular weight of 1840.83 g/mol, XLogP of 14.26, 26 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-[5-(methoxymethyl)-1-methyl-1,2,4-triazol-3-yl]pyrimidin-4-yl]amino]propyl]-5-chloro-3-cyclopropylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]propyl]-5-chloro-3-(2-fluorophenyl)quinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(1,2-oxazol-3-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-5-methylquinazolin-4-one is sourced from PubChem (CID 160584810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).