CID 164865493

C31H33BClN5O3 — CID 164865493

IUPAC—
SMILES[B]CCCCCCC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIInChI=1S/C31H33BClN5O3/c32-15-7-2-1-6-10-27(39)38-16-13-21(14-17-38)37-31-28-25(19-34-30(28)35-20-36-31)29(40)24-12-11-23(18-26(24)33)41-22-8-4-3-5-9-22/h3-5,8-9,11-12,18-21H,1-2,6-7,10,13-17H2,(H2,34,35,36,37)
InChIKeyKSUHTIXVIGFEAH-UHFFFAOYSA-N
MW569.90 g/mol
LogP6.57
Rot. Bonds12

About CID 164865493

CID 164865493 (PubChem CID 164865493) has the molecular formula C31H33BClN5O3 and a molecular weight of 569.90 g/mol.

Molecular Properties

Compound NameCID 164865493
PubChem CID164865493
Molecular FormulaC31H33BClN5O3
Molecular Weight569.90 g/mol
Exact Mass569.24
IUPAC Name—
SMILES[B]CCCCCCC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIInChI=1S/C31H33BClN5O3/c32-15-7-2-1-6-10-27(39)38-16-13-21(14-17-38)37-31-28-25(19-34-30(28)35-20-36-31)29(40)24-12-11-23(18-26(24)33)41-22-8-4-3-5-9-22/h3-5,8-9,11-12,18-21H,1-2,6-7,10,13-17H2,(H2,34,35,36,37)
InChIKeyKSUHTIXVIGFEAH-UHFFFAOYSA-N
XLogP6.57
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.90
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551
[4-[[1-[1-(azetidin-3-yl)piperidin-4-yl]piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 156705652
1-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-phenoxyethanone
CID 134283467
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283521
2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
CID 134283257
5-[4-[7-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]piperazin-1-yl]-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 166498720
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
(3S)-3-[6-[4-[6-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164851194
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
CID 134283232
[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-(3-methyloxiran-2-yl)methanone
CID 134283094
(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 134283451

Frequently Asked Questions

What is the IUPAC name of CID 164865493?
The IUPAC name of CID 164865493 (CID 164865493) is not available.
What is the SMILES notation for CID 164865493?
The canonical SMILES for CID 164865493 is [B]CCCCCCC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1.
What is the InChIKey of CID 164865493?
The InChIKey is KSUHTIXVIGFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BClN5O3/c32-15-7-2-1-6-10-27(39)38-16-13-21(14-17-38)37-31-28-25(19-34-30(28)35-20-36-31)29(40)24-12-11-23(18-26(24)33)41-22-8-4-3-5-9-22/h3-5,8-9,11-12,18-21H,1-2,6-7,10,13-17H2,(H2,34,35,36,37).
What are the key properties of CID 164865493?
CID 164865493 has a molecular weight of 569.90 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164865493 is sourced from PubChem (CID 164865493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).