1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea

C27H30ClN7O — CID 58628657

IUPAC1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea
SMILESCC(C)NC1CCN(c2ccccc2NC(=O)Nc2cnc3c(-c4ccc(Cl)cc4)cnn3c2)CC1
InChIInChI=1S/C27H30ClN7O/c1-18(2)31-21-11-13-34(14-12-21)25-6-4-3-5-24(25)33-27(36)32-22-15-29-26-23(16-30-35(26)17-22)19-7-9-20(28)10-8-19/h3-10,15-18,21,31H,11-14H2,1-2H3,(H2,32,33,36)
InChIKeyJISVBCYQJGLVQC-UHFFFAOYSA-N
MW504.04 g/mol
LogP5.66
Rot. Bonds6

About 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea

1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea (PubChem CID 58628657) has the molecular formula C27H30ClN7O and a molecular weight of 504.04 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea
PubChem CID58628657
Molecular FormulaC27H30ClN7O
Molecular Weight504.04 g/mol
Exact Mass503.22
IUPAC Name1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea
SMILESCC(C)NC1CCN(c2ccccc2NC(=O)Nc2cnc3c(-c4ccc(Cl)cc4)cnn3c2)CC1
InChIInChI=1S/C27H30ClN7O/c1-18(2)31-21-11-13-34(14-12-21)25-6-4-3-5-24(25)33-27(36)32-22-15-29-26-23(16-30-35(26)17-22)19-7-9-20(28)10-8-19/h3-10,15-18,21,31H,11-14H2,1-2H3,(H2,32,33,36)
InChIKeyJISVBCYQJGLVQC-UHFFFAOYSA-N
XLogP5.66
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.04
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea?
The IUPAC name of 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea (CID 58628657) is 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea is CC(C)NC1CCN(c2ccccc2NC(=O)Nc2cnc3c(-c4ccc(Cl)cc4)cnn3c2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea?
The InChIKey is JISVBCYQJGLVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O/c1-18(2)31-21-11-13-34(14-12-21)25-6-4-3-5-24(25)33-27(36)32-22-15-29-26-23(16-30-35(26)17-22)19-7-9-20(28)10-8-19/h3-10,15-18,21,31H,11-14H2,1-2H3,(H2,32,33,36).
What are the key properties of 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea?
1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea has a molecular weight of 504.04 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea is sourced from PubChem (CID 58628657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).