phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate

C30H29N7O2 — CID 46891082

IUPACphenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
SMILESCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1
InChIInChI=1S/C30H29N7O2/c1-35-15-17-36(18-16-35)24-13-9-22(10-14-24)27-20-33-37-28(31)26(19-32-29(27)37)21-7-11-23(12-8-21)34-30(38)39-25-5-3-2-4-6-25/h2-14,19-20H,15-18,31H2,1H3,(H,34,38)
InChIKeyQPSCCNWGOLMGKW-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.01
Rot. Bonds5

About phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate

phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 46891082) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
PubChem CID46891082
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Namephenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
SMILESCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1
InChIInChI=1S/C30H29N7O2/c1-35-15-17-36(18-16-35)24-13-9-22(10-14-24)27-20-33-37-28(31)26(19-32-29(27)37)21-7-11-23(12-8-21)34-30(38)39-25-5-3-2-4-6-25/h2-14,19-20H,15-18,31H2,1H3,(H,34,38)
InChIKeyQPSCCNWGOLMGKW-UHFFFAOYSA-N
XLogP5.01
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate (CID 46891082) is phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate is CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Oc6ccccc6)cc5)cnc34)cc2)CC1.
What is the InChIKey of phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is QPSCCNWGOLMGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-35-15-17-36(18-16-35)24-13-9-22(10-14-24)27-20-33-37-28(31)26(19-32-29(27)37)21-7-11-23(12-8-21)34-30(38)39-25-5-3-2-4-6-25/h2-14,19-20H,15-18,31H2,1H3,(H,34,38).
What are the key properties of phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 519.61 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[7-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 46891082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).