1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea

C30H29ClN8O — CID 46891024

IUPAC1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea
SMILESCN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)c2)CC1
InChIInChI=1S/C30H29ClN8O/c1-37-13-15-38(16-14-37)23-6-4-5-21(17-23)25-19-34-39-28(32)24(18-33-29(25)39)20-9-11-22(12-10-20)35-30(40)36-27-8-3-2-7-26(27)31/h2-12,17-19H,13-16,32H2,1H3,(H2,35,36,40)
InChIKeyFRBJLBMEOUWTOH-UHFFFAOYSA-N
MW553.07 g/mol
LogP5.69
Rot. Bonds5

About 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea

1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea (PubChem CID 46891024) has the molecular formula C30H29ClN8O and a molecular weight of 553.07 g/mol. Its IUPAC name is 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea
PubChem CID46891024
Molecular FormulaC30H29ClN8O
Molecular Weight553.07 g/mol
Exact Mass552.22
IUPAC Name1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea
SMILESCN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)c2)CC1
InChIInChI=1S/C30H29ClN8O/c1-37-13-15-38(16-14-37)23-6-4-5-21(17-23)25-19-34-39-28(32)24(18-33-29(25)39)20-9-11-22(12-10-20)35-30(40)36-27-8-3-2-7-26(27)31/h2-12,17-19H,13-16,32H2,1H3,(H2,35,36,40)
InChIKeyFRBJLBMEOUWTOH-UHFFFAOYSA-N
XLogP5.69
TPSA103.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea (CID 46891024) is 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea is CN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)c2)CC1.
What is the InChIKey of 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea?
The InChIKey is FRBJLBMEOUWTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN8O/c1-37-13-15-38(16-14-37)23-6-4-5-21(17-23)25-19-34-39-28(32)24(18-33-29(25)39)20-9-11-22(12-10-20)35-30(40)36-27-8-3-2-7-26(27)31/h2-12,17-19H,13-16,32H2,1H3,(H2,35,36,40).
What are the key properties of 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea?
1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea has a molecular weight of 553.07 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 46891024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).