N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide

C31H34N8O3S — CID 170609484

About N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 170609484) has the molecular formula C31H34N8O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 170609484
• Molecular Formula: C31H34N8O3S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.25
• IUPAC Name: N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)c1cc(CN2CCCC(N3CC=CS3=O)C2)ccn1
• InChI: InChI=1S/C31H34N8O3S/c40-31(28-17-22(8-9-32-28)19-37-10-1-3-25(20-37)39-11-2-16-43(39)41)35-24-6-4-23(5-7-24)27-18-26-29(36-27)33-21-34-30(26)38-12-14-42-15-13-38/h2,4-9,16-18,21,25H,1,3,10-15,19-20H2,(H,35,40)(H,33,34,36)
• InChIKey: KALKSUITALNDCV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 170609484) is N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide is O=C(Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)c1cc(CN2CCCC(N3CC=CS3=O)C2)ccn1.

What is the InChIKey of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The InChIKey is KALKSUITALNDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3S/c40-31(28-17-22(8-9-32-28)19-37-10-1-3-25(20-37)39-11-2-16-43(39)41)35-24-6-4-23(5-7-24)27-18-26-29(36-27)33-21-34-30(26)38-12-14-42-15-13-38/h2,4-9,16-18,21,25H,1,3,10-15,19-20H2,(H,35,40)(H,33,34,36).

What are the key properties of N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide?

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(1-oxo-3H-1,2-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170609484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).