6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C33H40ClFN8O — CID 161456570

About 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 161456570) has the molecular formula C33H40ClFN8O and a molecular weight of 619.19 g/mol. Its IUPAC name is 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 161456570
• Molecular Formula: C33H40ClFN8O
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.30
• IUPAC Name: 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C5CCCC(CNC6=NCCNC6)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H40ClFN8O/c1-20(36)4-2-5-21-14-26(31(35)27(34)15-21)29-16-23-19-43(33(44)42-32(23)41-29)25-10-8-22(9-11-25)28-7-3-6-24(40-28)17-39-30-18-37-12-13-38-30/h8-11,14-16,19-20,24,28,37,40H,2-7,12-13,17-18,36H2,1H3,(H,38,39)(H,41,42,44)
• InChIKey: WBFQCNNESATVSX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 125.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 161456570) is 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C5CCCC(CNC6=NCCNC6)N5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is WBFQCNNESATVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN8O/c1-20(36)4-2-5-21-14-26(31(35)27(34)15-21)29-16-23-19-43(33(44)42-32(23)41-29)25-10-8-22(9-11-25)28-7-3-6-24(40-28)17-39-30-18-37-12-13-38-30/h8-11,14-16,19-20,24,28,37,40H,2-7,12-13,17-18,36H2,1H3,(H,38,39)(H,41,42,44).

What are the key properties of 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 619.19 g/mol, XLogP of 4.62, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 161456570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).