N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C28H36N8O3 — CID 121409200

About N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409200) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 121409200
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: COc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)NC(C)C(C)(C)N)nc(OCC5(C#N)CC5)n4)CC3)c12
• InChI: InChI=1S/C28H36N8O3/c1-17(27(2,3)30)33-25(37)20-13-22(35-26(34-20)39-16-28(15-29)8-9-28)36-11-6-18(7-12-36)19-14-32-24-23(19)21(38-4)5-10-31-24/h5,10,13-14,17-18H,6-9,11-12,16,30H2,1-4H3,(H,31,32)(H,33,37)
• InChIKey: ISUWSKFXSLNWQP-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409200) is N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)NC(C)C(C)(C)N)nc(OCC5(C#N)CC5)n4)CC3)c12.

What is the InChIKey of N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is ISUWSKFXSLNWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-17(27(2,3)30)33-25(37)20-13-22(35-26(34-20)39-16-28(15-29)8-9-28)36-11-6-18(7-12-36)19-14-32-24-23(19)21(38-4)5-10-31-24/h5,10,13-14,17-18H,6-9,11-12,16,30H2,1-4H3,(H,31,32)(H,33,37).

What are the key properties of N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-methylbutan-2-yl)-2-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).