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

C33H37ClFN7O — CID 122428890

IUPAC6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCn6cccn6)N5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C33H37ClFN7O/c1-21(36)5-2-6-22-17-27(31(35)28(34)18-22)30-19-24-20-42(33(43)40-32(24)39-30)26-11-9-23(10-12-26)29-8-3-7-25(38-29)13-16-41-15-4-14-37-41/h4,9-12,14-15,17-21,25,29,38H,2-3,5-8,13,16,36H2,1H3,(H,39,40,43)/t21-,25-,29-/m0/s1
InChIKeyRERXKPSPLIEMCT-LOMAHXHCSA-N
MW602.16 g/mol
LogP6.31
Rot. Bonds10

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428890) has the molecular formula C33H37ClFN7O and a molecular weight of 602.16 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID122428890
Molecular FormulaC33H37ClFN7O
Molecular Weight602.16 g/mol
Exact Mass601.27
IUPAC Name6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCn6cccn6)N5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C33H37ClFN7O/c1-21(36)5-2-6-22-17-27(31(35)28(34)18-22)30-19-24-20-42(33(43)40-32(24)39-30)26-11-9-23(10-12-26)29-8-3-7-25(38-29)13-16-41-15-4-14-37-41/h4,9-12,14-15,17-21,25,29,38H,2-3,5-8,13,16,36H2,1H3,(H,39,40,43)/t21-,25-,29-/m0/s1
InChIKeyRERXKPSPLIEMCT-LOMAHXHCSA-N
XLogP6.31
TPSA106.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.16
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428890) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)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](CCn6cccn6)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-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is RERXKPSPLIEMCT-LOMAHXHCSA-N. The full InChI is InChI=1S/C33H37ClFN7O/c1-21(36)5-2-6-22-17-27(31(35)28(34)18-22)30-19-24-20-42(33(43)40-32(24)39-30)26-11-9-23(10-12-26)29-8-3-7-25(38-29)13-16-41-15-4-14-37-41/h4,9-12,14-15,17-21,25,29,38H,2-3,5-8,13,16,36H2,1H3,(H,39,40,43)/t21-,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-pyrazol-1-ylethyl)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-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 602.16 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyrazol-1-ylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).