6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C29H36ClFN6O — CID 122428570

IUPAC6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCNCCCN[C@@H](C)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C29H36ClFN6O/c1-18(32)6-4-7-20-14-24(27(31)25(30)15-20)26-16-22-17-37(29(38)36-28(22)35-26)23-10-8-21(9-11-23)19(2)34-13-5-12-33-3/h8-11,14-19,33-34H,4-7,12-13,32H2,1-3H3,(H,35,36,38)/t18-,19-/m0/s1
InChIKeyYYGNVCQJIRTDFL-OALUTQOASA-N
MW539.10 g/mol
LogP5.10
Rot. Bonds12

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428570) has the molecular formula C29H36ClFN6O and a molecular weight of 539.10 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID122428570
Molecular FormulaC29H36ClFN6O
Molecular Weight539.10 g/mol
Exact Mass538.26
IUPAC Name6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCNCCCN[C@@H](C)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C29H36ClFN6O/c1-18(32)6-4-7-20-14-24(27(31)25(30)15-20)26-16-22-17-37(29(38)36-28(22)35-26)23-10-8-21(9-11-23)19(2)34-13-5-12-33-3/h8-11,14-19,33-34H,4-7,12-13,32H2,1-3H3,(H,35,36,38)/t18-,19-/m0/s1
InChIKeyYYGNVCQJIRTDFL-OALUTQOASA-N
XLogP5.10
TPSA100.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]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-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428570) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]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-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is CNCCCN[C@@H](C)c1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is YYGNVCQJIRTDFL-OALUTQOASA-N. The full InChI is InChI=1S/C29H36ClFN6O/c1-18(32)6-4-7-20-14-24(27(31)25(30)15-20)26-16-22-17-37(29(38)36-28(22)35-26)23-10-8-21(9-11-23)19(2)34-13-5-12-33-3/h8-11,14-19,33-34H,4-7,12-13,32H2,1-3H3,(H,35,36,38)/t18-,19-/m0/s1.
What are the key properties of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 539.10 g/mol, XLogP of 5.10, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(1S)-1-[3-(methylamino)propylamino]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).