CID 89164042

C27H34BFN6O4 — CID 89164042

IUPAC—
SMILES[B]c1cc(CNC(=O)COCC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1F
InChIInChI=1S/C27H34BFN6O4/c1-3-23-19(26(33-18-7-9-38-10-8-18)20-14-32-35(4-2)27(20)34-23)13-31-25(37)16-39-15-24(36)30-12-17-5-6-22(29)21(28)11-17/h5-6,11,14,18H,3-4,7-10,12-13,15-16H2,1-2H3,(H,30,36)(H,31,37)(H,33,34)
InChIKeyXOKPOHBXROHFMR-UHFFFAOYSA-N
MW536.42 g/mol
LogP1.49
Rot. Bonds12

About CID 89164042

CID 89164042 (PubChem CID 89164042) has the molecular formula C27H34BFN6O4 and a molecular weight of 536.42 g/mol.

Molecular Properties

Compound NameCID 89164042
PubChem CID89164042
Molecular FormulaC27H34BFN6O4
Molecular Weight536.42 g/mol
Exact Mass536.27
IUPAC Name—
SMILES[B]c1cc(CNC(=O)COCC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1F
InChIInChI=1S/C27H34BFN6O4/c1-3-23-19(26(33-18-7-9-38-10-8-18)20-14-32-35(4-2)27(20)34-23)13-31-25(37)16-39-15-24(36)30-12-17-5-6-22(29)21(28)11-17/h5-6,11,14,18H,3-4,7-10,12-13,15-16H2,1-2H3,(H,30,36)(H,31,37)(H,33,34)
InChIKeyXOKPOHBXROHFMR-UHFFFAOYSA-N
XLogP1.49
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 89164042 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89164450
CID 89164450
CID 89164319
CID 89164319
CID 89164331
CID 89164331
CID 89164411
CID 89164411
CID 89164466
CID 89164466
N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
CID 25066850
CID 89164462
CID 89164462
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperidine-4-carboxamide
CID 68638662
N-[[3-[3-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanediamide
CID 69015135
4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031407
[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid
CID 69072168
CID 89164454
CID 89164454

Frequently Asked Questions

What is the IUPAC name of CID 89164042?
The IUPAC name of CID 89164042 (CID 89164042) is not available.
What is the SMILES notation for CID 89164042?
The canonical SMILES for CID 89164042 is [B]c1cc(CNC(=O)COCC(=O)NCc2c(CC)nc3c(cnn3CC)c2NC2CCOCC2)ccc1F.
What is the InChIKey of CID 89164042?
The InChIKey is XOKPOHBXROHFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BFN6O4/c1-3-23-19(26(33-18-7-9-38-10-8-18)20-14-32-35(4-2)27(20)34-23)13-31-25(37)16-39-15-24(36)30-12-17-5-6-22(29)21(28)11-17/h5-6,11,14,18H,3-4,7-10,12-13,15-16H2,1-2H3,(H,30,36)(H,31,37)(H,33,34).
What are the key properties of CID 89164042?
CID 89164042 has a molecular weight of 536.42 g/mol, XLogP of 1.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164042 is sourced from PubChem (CID 89164042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).