[3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate

C37H39N7O4 — CID 59673982

IUPAC[3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(Nc2ncnc3c2C=CC3C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc2C)c1
InChIInChI=1S/C37H39N7O4/c1-24-7-12-30(41-36(46)28-10-8-26(9-11-28)21-44-17-15-43(3)16-18-44)20-33(24)42-37(47)32-14-13-31-34(32)38-23-39-35(31)40-29-6-4-5-27(19-29)22-48-25(2)45/h4-14,19-20,23,32H,15-18,21-22H2,1-3H3,(H,41,46)(H,42,47)(H,38,39,40)
InChIKeyKLMBMLLBCGFEKR-UHFFFAOYSA-N
MW645.76 g/mol
LogP5.34
Rot. Bonds10

About [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate

[3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate (PubChem CID 59673982) has the molecular formula C37H39N7O4 and a molecular weight of 645.76 g/mol. Its IUPAC name is [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate
PubChem CID59673982
Molecular FormulaC37H39N7O4
Molecular Weight645.76 g/mol
Exact Mass645.31
IUPAC Name[3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(Nc2ncnc3c2C=CC3C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc2C)c1
InChIInChI=1S/C37H39N7O4/c1-24-7-12-30(41-36(46)28-10-8-26(9-11-28)21-44-17-15-43(3)16-18-44)20-33(24)42-37(47)32-14-13-31-34(32)38-23-39-35(31)40-29-6-4-5-27(19-29)22-48-25(2)45/h4-14,19-20,23,32H,15-18,21-22H2,1-3H3,(H,41,46)(H,42,47)(H,38,39,40)
InChIKeyKLMBMLLBCGFEKR-UHFFFAOYSA-N
XLogP5.34
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate?
The IUPAC name of [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate (CID 59673982) is [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate.
What is the SMILES notation for [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate?
The canonical SMILES for [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate is CC(=O)OCc1cccc(Nc2ncnc3c2C=CC3C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc2C)c1.
What is the InChIKey of [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate?
The InChIKey is KLMBMLLBCGFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O4/c1-24-7-12-30(41-36(46)28-10-8-26(9-11-28)21-44-17-15-43(3)16-18-44)20-33(24)42-37(47)32-14-13-31-34(32)38-23-39-35(31)40-29-6-4-5-27(19-29)22-48-25(2)45/h4-14,19-20,23,32H,15-18,21-22H2,1-3H3,(H,41,46)(H,42,47)(H,38,39,40).
What are the key properties of [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate?
[3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate has a molecular weight of 645.76 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate is sourced from PubChem (CID 59673982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).