3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide

C33H42ClFN8O2 — CID 145398112

IUPAC3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide
SMILESCCCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(N)CC(N)=O)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C33H42ClFN8O2/c1-3-6-28(40-14-5-13-39-20(2)36)22-9-11-25(12-10-22)43-19-23-17-29(41-32(23)42-33(43)45)26-15-21(16-27(34)31(26)35)7-4-8-24(37)18-30(38)44/h9-12,15-17,19,24,28,40H,3-8,13-14,18,37H2,1-2H3,(H2,36,39)(H2,38,44)(H,41,42,45)
InChIKeyYNSCSYPCPNCCBQ-UHFFFAOYSA-N
MW637.20 g/mol
LogP4.90
Rot. Bonds16

About 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide

3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide (PubChem CID 145398112) has the molecular formula C33H42ClFN8O2 and a molecular weight of 637.20 g/mol. Its IUPAC name is 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide.

Molecular Properties

Compound Name3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide
PubChem CID145398112
Molecular FormulaC33H42ClFN8O2
Molecular Weight637.20 g/mol
Exact Mass636.31
IUPAC Name3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide
SMILESCCCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(N)CC(N)=O)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C33H42ClFN8O2/c1-3-6-28(40-14-5-13-39-20(2)36)22-9-11-25(12-10-22)43-19-23-17-29(41-32(23)42-33(43)45)26-15-21(16-27(34)31(26)35)7-4-8-24(37)18-30(38)44/h9-12,15-17,19,24,28,40H,3-8,13-14,18,37H2,1-2H3,(H2,36,39)(H2,38,44)(H,41,42,45)
InChIKeyYNSCSYPCPNCCBQ-UHFFFAOYSA-N
XLogP4.90
TPSA170.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.20
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide?
The IUPAC name of 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide (CID 145398112) is 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide.
What is the SMILES notation for 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide?
The canonical SMILES for 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide is CCCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(N)CC(N)=O)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide?
The InChIKey is YNSCSYPCPNCCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN8O2/c1-3-6-28(40-14-5-13-39-20(2)36)22-9-11-25(12-10-22)43-19-23-17-29(41-32(23)42-33(43)45)26-15-21(16-27(34)31(26)35)7-4-8-24(37)18-30(38)44/h9-12,15-17,19,24,28,40H,3-8,13-14,18,37H2,1-2H3,(H2,36,39)(H2,38,44)(H,41,42,45).
What are the key properties of 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide?
3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide has a molecular weight of 637.20 g/mol, XLogP of 4.90, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide is sourced from PubChem (CID 145398112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).