CID 89297965

C22H21BClN5O — CID 89297965

IUPAC—
SMILES[B]c1cnn2c(NC3CCN(Cc4ccco4)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H21BClN5O/c23-18-13-25-29-21(12-20(27-22(18)29)17-5-1-2-6-19(17)24)26-15-7-9-28(10-8-15)14-16-4-3-11-30-16/h1-6,11-13,15,26H,7-10,14H2
InChIKeyVNKIWHNWCVZGSN-UHFFFAOYSA-N
MW417.71 g/mol
LogP3.51
Rot. Bonds5

About CID 89297965

CID 89297965 (PubChem CID 89297965) has the molecular formula C22H21BClN5O and a molecular weight of 417.71 g/mol.

Molecular Properties

Compound NameCID 89297965
PubChem CID89297965
Molecular FormulaC22H21BClN5O
Molecular Weight417.71 g/mol
Exact Mass417.15
IUPAC Name—
SMILES[B]c1cnn2c(NC3CCN(Cc4ccco4)CC3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C22H21BClN5O/c23-18-13-25-29-21(12-20(27-22(18)29)17-5-1-2-6-19(17)24)26-15-7-9-28(10-8-15)14-16-4-3-11-30-16/h1-6,11-13,15,26H,7-10,14H2
InChIKeyVNKIWHNWCVZGSN-UHFFFAOYSA-N
XLogP3.51
TPSA58.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methyl]phenol
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[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(2,3-dihydrofuran-2-yl)methanone
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CID 21067253
3-bromo-5-(2-chlorophenyl)-N-[1-[(6-methyl-5,6-dihydronaphthalen-1-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143440711

Frequently Asked Questions

What is the IUPAC name of CID 89297965?
The IUPAC name of CID 89297965 (CID 89297965) is not available.
What is the SMILES notation for CID 89297965?
The canonical SMILES for CID 89297965 is [B]c1cnn2c(NC3CCN(Cc4ccco4)CC3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89297965?
The InChIKey is VNKIWHNWCVZGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BClN5O/c23-18-13-25-29-21(12-20(27-22(18)29)17-5-1-2-6-19(17)24)26-15-7-9-28(10-8-15)14-16-4-3-11-30-16/h1-6,11-13,15,26H,7-10,14H2.
What are the key properties of CID 89297965?
CID 89297965 has a molecular weight of 417.71 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89297965 is sourced from PubChem (CID 89297965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).