6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C33H39ClFN5O — CID 122428835

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

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428835) has the molecular formula C33H39ClFN5O and a molecular weight of 576.16 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 122428835
• Molecular Formula: C33H39ClFN5O
• Molecular Weight: 576.16 g/mol
• Exact Mass: 575.28
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCC6CC6)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H39ClFN5O/c1-20(36)4-2-5-22-16-27(31(35)28(34)17-22)30-18-24-19-40(33(41)39-32(24)38-30)26-14-11-23(12-15-26)29-7-3-6-25(37-29)13-10-21-8-9-21/h11-12,14-21,25,29,37H,2-10,13,36H2,1H3,(H,38,39,41)/t20-,25-,29-/m0/s1
• InChIKey: AJFHOKITAJVHJL-POWSXZFQSA-N
• XLogP: 7.22
• TPSA: 88.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.16
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428835) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCC6CC6)N5)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is AJFHOKITAJVHJL-POWSXZFQSA-N. The full InChI is InChI=1S/C33H39ClFN5O/c1-20(36)4-2-5-22-16-27(31(35)28(34)17-22)30-18-24-19-40(33(41)39-32(24)38-30)26-14-11-23(12-15-26)29-7-3-6-25(37-29)13-10-21-8-9-21/h11-12,14-21,25,29,37H,2-10,13,36H2,1H3,(H,38,39,41)/t20-,25-,29-/m0/s1.

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

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 576.16 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).