CID 89297958

C24H21BClN5O — CID 89297958

IUPAC—
SMILES[B]c1cnn2c(NCCNC(=O)[C@@H]3C[C@H]3c3ccccc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H21BClN5O/c25-19-14-29-31-22(13-21(30-23(19)31)16-8-4-5-9-20(16)26)27-10-11-28-24(32)18-12-17(18)15-6-2-1-3-7-15/h1-9,13-14,17-18,27H,10-12H2,(H,28,32)/t17-,18+/m0/s1
InChIKeyBODPBGNJDUPCCM-ZWKOTPCHSA-N
MW441.73 g/mol
LogP3.18
Rot. Bonds7

About CID 89297958

CID 89297958 (PubChem CID 89297958) has the molecular formula C24H21BClN5O and a molecular weight of 441.73 g/mol.

Molecular Properties

Compound NameCID 89297958
PubChem CID89297958
Molecular FormulaC24H21BClN5O
Molecular Weight441.73 g/mol
Exact Mass441.15
IUPAC Name—
SMILES[B]c1cnn2c(NCCNC(=O)[C@@H]3C[C@H]3c3ccccc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C24H21BClN5O/c25-19-14-29-31-22(13-21(30-23(19)31)16-8-4-5-9-20(16)26)27-10-11-28-24(32)18-12-17(18)15-6-2-1-3-7-15/h1-9,13-14,17-18,27H,10-12H2,(H,28,32)/t17-,18+/m0/s1
InChIKeyBODPBGNJDUPCCM-ZWKOTPCHSA-N
XLogP3.18
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 21068279
CID 89055429
CID 89055429
CID 89055430
CID 89055430
CID 89055374
CID 89055374
CID 88986614
CID 88986614
CID 89055813
CID 89055813
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
CID 70877231
CID 89055268
CID 89055268
CID 89055259
CID 89055259
trans-(1R,2R)-N-[[4-[[[8-bromo-2-(2-chlorophenyl)pyrrolo[1,2-a]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 71205256
CID 89365760
CID 89365760
CID 136593995
CID 136593995

Frequently Asked Questions

What is the IUPAC name of CID 89297958?
The IUPAC name of CID 89297958 (CID 89297958) is not available.
What is the SMILES notation for CID 89297958?
The canonical SMILES for CID 89297958 is [B]c1cnn2c(NCCNC(=O)[C@@H]3C[C@H]3c3ccccc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89297958?
The InChIKey is BODPBGNJDUPCCM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H21BClN5O/c25-19-14-29-31-22(13-21(30-23(19)31)16-8-4-5-9-20(16)26)27-10-11-28-24(32)18-12-17(18)15-6-2-1-3-7-15/h1-9,13-14,17-18,27H,10-12H2,(H,28,32)/t17-,18+/m0/s1.
What are the key properties of CID 89297958?
CID 89297958 has a molecular weight of 441.73 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89297958 is sourced from PubChem (CID 89297958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).