N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

C36H54FN9O2 — CID 155161573

About N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide

N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 155161573) has the molecular formula C36H54FN9O2 and a molecular weight of 663.89 g/mol. Its IUPAC name is N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 155161573
• Molecular Formula: C36H54FN9O2
• Molecular Weight: 663.89 g/mol
• Exact Mass: 663.44
• IUPAC Name: N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: CO[C@@]1(C)CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCC5CCC(N)CC5)CC3)cn4C(C)C)n2)C[C@@H]1F
• InChI: InChI=1S/C36H54FN9O2/c1-24(2)46-22-29(34(47)41-27-12-17-44(18-13-27)16-5-6-25-7-9-26(38)10-8-25)28-21-40-33(20-30(28)46)42-32-11-15-39-35(43-32)45-19-14-36(3,48-4)31(37)23-45/h11,15,20-22,24-27,31H,5-10,12-14,16-19,23,38H2,1-4H3,(H,41,47)(H,39,40,42,43)/t25?,26?,31-,36-/m0/s1
• InChIKey: OBZOWYQCECWMKK-ZEWLUFFBSA-N
• XLogP: 5.60
• TPSA: 126.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.89
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The IUPAC name of N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide (CID 155161573) is N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is CO[C@@]1(C)CCN(c2nccc(Nc3cc4c(cn3)c(C(=O)NC3CCN(CCCC5CCC(N)CC5)CC3)cn4C(C)C)n2)C[C@@H]1F.

What is the InChIKey of N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

The InChIKey is OBZOWYQCECWMKK-ZEWLUFFBSA-N. The full InChI is InChI=1S/C36H54FN9O2/c1-24(2)46-22-29(34(47)41-27-12-17-44(18-13-27)16-5-6-25-7-9-26(38)10-8-25)28-21-40-33(20-30(28)46)42-32-11-15-39-35(43-32)45-19-14-36(3,48-4)31(37)23-45/h11,15,20-22,24-27,31H,5-10,12-14,16-19,23,38H2,1-4H3,(H,41,47)(H,39,40,42,43)/t25?,26?,31-,36-/m0/s1.

What are the key properties of N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide?

N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 663.89 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-aminocyclohexyl)propyl]piperidin-4-yl]-6-[[2-[(3S,4S)-3-fluoro-4-methoxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 155161573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).