1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C104H132F2N28O12 — CID 157144219

About 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 157144219) has the molecular formula C104H132F2N28O12 and a molecular weight of 2004.38 g/mol. Its IUPAC name is 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 157144219
• Molecular Formula: C104H132F2N28O12
• Molecular Weight: 2004.38 g/mol
• Exact Mass: 2003.05
• IUPAC Name: 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• SMILES: CC(CC(=O)c1cc(N2CCC(COc3cncnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1)C1CC1.CC(CC(=O)c1cc(N2CCC(COc3cncnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1)C1CC1.CCCC(=O)c1nc(CCC2CC2(F)F)nc(N2CCC(COc3cc(-c4ccn(C)c4)cnc3N)CC2)n1.C[C@H](CO)NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
• InChI: InChI=1S/C28H35F2N7O2.2C26H33N7O3.C24H31N7O4/c1-3-4-22(38)26-33-24(6-5-21-14-28(21,29)30)34-27(35-26)37-11-7-18(8-12-37)17-39-23-13-20(15-32-25(23)31)19-9-10-36(2)16-19;2*1-16(18-2-3-18)8-22(34)21-10-24(32-26(31-21)36-14-20-9-19(20)11-27)33-6-4-17(5-7-33)13-35-23-12-29-15-30-25(23)28;1-15(13-32)27-22(33)21-28-23(30-24(29-21)35-14-17-4-3-11-34-17)31-9-6-16(7-10-31)19-12-26-20-18(19)5-2-8-25-20/h9-10,13,15-16,18,21H,3-8,11-12,14,17H2,1-2H3,(H2,31,32);2*10,12,15-20H,2-9,13-14H2,1H3,(H2,28,29,30);2,5,8,12,15-17,32H,3-4,6-7,9-11,13-14H2,1H3,(H,25,26)(H,27,33)/t;2*16?,19-,20+;15-,17-/m.001/s1
• InChIKey: AKNJUTGMSJLMJB-YEWKWEQYSA-N
• XLogP: 13.12
• TPSA: 530.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 41
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.38
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 157144219) is 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is CC(CC(=O)c1cc(N2CCC(COc3cncnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1)C1CC1.CC(CC(=O)c1cc(N2CCC(COc3cncnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1)C1CC1.CCCC(=O)c1nc(CCC2CC2(F)F)nc(N2CCC(COc3cc(-c4ccn(C)c4)cnc3N)CC2)n1.C[C@H](CO)NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.

What is the InChIKey of 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The InChIKey is AKNJUTGMSJLMJB-YEWKWEQYSA-N. The full InChI is InChI=1S/C28H35F2N7O2.2C26H33N7O3.C24H31N7O4/c1-3-4-22(38)26-33-24(6-5-21-14-28(21,29)30)34-27(35-26)37-11-7-18(8-12-37)17-39-23-13-20(15-32-25(23)31)19-9-10-36(2)16-19;2*1-16(18-2-3-18)8-22(34)21-10-24(32-26(31-21)36-14-20-9-19(20)11-27)33-6-4-17(5-7-33)13-35-23-12-29-15-30-25(23)28;1-15(13-32)27-22(33)21-28-23(30-24(29-21)35-14-17-4-3-11-34-17)31-9-6-16(7-10-31)19-12-26-20-18(19)5-2-8-25-20/h9-10,13,15-16,18,21H,3-8,11-12,14,17H2,1-2H3,(H2,31,32);2*10,12,15-20H,2-9,13-14H2,1H3,(H2,28,29,30);2,5,8,12,15-17,32H,3-4,6-7,9-11,13-14H2,1H3,(H,25,26)(H,27,33)/t;2*16?,19-,20+;15-,17-/m.001/s1.

What are the key properties of 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 2004.38 g/mol, XLogP of 13.12, 41 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-amino-5-(1-methylpyrrol-3-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(2,2-difluorocyclopropyl)ethyl]-1,3,5-triazin-2-yl]butan-1-one;bis(cis-(1R,2S)-2-[[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-(3-cyclopropylbutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile);N-[(2R)-1-hydroxypropan-2-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 157144219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).