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

C26H28ClN7O — CID 58628835

IUPAC1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea
SMILESCCNC1CCN(c2ccccc2NC(=O)Nc2cnc3c(-c4cccc(Cl)c4)cnn3c2)CC1
InChIInChI=1S/C26H28ClN7O/c1-2-28-20-10-12-33(13-11-20)24-9-4-3-8-23(24)32-26(35)31-21-15-29-25-22(16-30-34(25)17-21)18-6-5-7-19(27)14-18/h3-9,14-17,20,28H,2,10-13H2,1H3,(H2,31,32,35)
InChIKeyWBLAUDUUIMNWMI-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.27
Rot. Bonds6

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

1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea (PubChem CID 58628835) has the molecular formula C26H28ClN7O and a molecular weight of 490.01 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea
PubChem CID58628835
Molecular FormulaC26H28ClN7O
Molecular Weight490.01 g/mol
Exact Mass489.20
IUPAC Name1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea
SMILESCCNC1CCN(c2ccccc2NC(=O)Nc2cnc3c(-c4cccc(Cl)c4)cnn3c2)CC1
InChIInChI=1S/C26H28ClN7O/c1-2-28-20-10-12-33(13-11-20)24-9-4-3-8-23(24)32-26(35)31-21-15-29-25-22(16-30-34(25)17-21)18-6-5-7-19(27)14-18/h3-9,14-17,20,28H,2,10-13H2,1H3,(H2,31,32,35)
InChIKeyWBLAUDUUIMNWMI-UHFFFAOYSA-N
XLogP5.27
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(propan-2-ylamino)piperidin-1-yl]phenyl]urea
CID 58628657
3-(4-chlorophenyl)-N-[2-[4-(methylamino)piperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 58628283
3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628579
dimethyl (2S)-2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]butanedioate
CID 58628363
3-(4-chlorophenyl)-N-[2-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 58628338
tert-butyl N-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]pyrrolidin-3-yl]carbamate
CID 76842889
methyl 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-nitrosoamino]phenyl]piperidin-4-yl]amino]acetate
CID 142822754
N-[2-[4-(ethylamino)piperidin-1-yl]-5-(trifluoromethyl)phenyl]-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628891
N-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-piperazin-1-ylbenzamide
CID 58628505
N-[2-[(3R)-3-aminopyrrolidin-1-yl]phenyl]-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 58628608
3-(3-chlorophenyl)-7-(4-fluoroanilino)-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628629
3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628701

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea?
The IUPAC name of 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea (CID 58628835) is 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea is CCNC1CCN(c2ccccc2NC(=O)Nc2cnc3c(-c4cccc(Cl)c4)cnn3c2)CC1.
What is the InChIKey of 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea?
The InChIKey is WBLAUDUUIMNWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O/c1-2-28-20-10-12-33(13-11-20)24-9-4-3-8-23(24)32-26(35)31-21-15-29-25-22(16-30-34(25)17-21)18-6-5-7-19(27)14-18/h3-9,14-17,20,28H,2,10-13H2,1H3,(H2,31,32,35).
What are the key properties of 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea?
1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea has a molecular weight of 490.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-[4-(ethylamino)piperidin-1-yl]phenyl]urea is sourced from PubChem (CID 58628835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).