CID 88986692

C27H25BClN5O — CID 88986692

IUPAC—
SMILES[B]c1cnn2c(NC3CCN(C(=O)/C(C)=C/c4ccccc4)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H25BClN5O/c1-18(15-19-7-3-2-4-8-19)27(35)33-13-11-20(12-14-33)31-25-16-24(21-9-5-6-10-23(21)29)32-26-22(28)17-30-34(25)26/h2-10,15-17,20,31H,11-14H2,1H3/b18-15+
InChIKeyDKJVTQKPNVVYQP-OBGWFSINSA-N
MW481.80 g/mol
LogP4.35
Rot. Bonds5

About CID 88986692

CID 88986692 (PubChem CID 88986692) has the molecular formula C27H25BClN5O and a molecular weight of 481.80 g/mol.

Molecular Properties

Compound NameCID 88986692
PubChem CID88986692
Molecular FormulaC27H25BClN5O
Molecular Weight481.80 g/mol
Exact Mass481.18
IUPAC Name—
SMILES[B]c1cnn2c(NC3CCN(C(=O)/C(C)=C/c4ccccc4)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C27H25BClN5O/c1-18(15-19-7-3-2-4-8-19)27(35)33-13-11-20(12-14-33)31-25-16-24(21-9-5-6-10-23(21)29)32-26-22(28)17-30-34(25)26/h2-10,15-17,20,31H,11-14H2,1H3/b18-15+
InChIKeyDKJVTQKPNVVYQP-OBGWFSINSA-N
XLogP4.35
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.80
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 89056065
methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
CID 21067367
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 21065443
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205395
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(2,3-dihydrofuran-2-yl)methanone
CID 71222106
CID 89297965
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CID 89056151
CID 89056151
(E)-1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-3-(2,3-dihydrothiophen-3-yl)prop-2-en-1-one
CID 70843391
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone
CID 90045967
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 21066230

Frequently Asked Questions

What is the IUPAC name of CID 88986692?
The IUPAC name of CID 88986692 (CID 88986692) is not available.
What is the SMILES notation for CID 88986692?
The canonical SMILES for CID 88986692 is [B]c1cnn2c(NC3CCN(C(=O)/C(C)=C/c4ccccc4)CC3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 88986692?
The InChIKey is DKJVTQKPNVVYQP-OBGWFSINSA-N. The full InChI is InChI=1S/C27H25BClN5O/c1-18(15-19-7-3-2-4-8-19)27(35)33-13-11-20(12-14-33)31-25-16-24(21-9-5-6-10-23(21)29)32-26-22(28)17-30-34(25)26/h2-10,15-17,20,31H,11-14H2,1H3/b18-15+.
What are the key properties of CID 88986692?
CID 88986692 has a molecular weight of 481.80 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986692 is sourced from PubChem (CID 88986692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).