CID 153281525

C27H31BN9O — CID 153281525

IUPAC—
SMILESCn1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CN3CCN(C5CC5)CC3)CN4[B]C=O)n2)n1
InChIInChI=1S/C27H31BN9O/c1-27(16-35-9-11-36(12-10-35)21-3-4-21)17-37(28-18-38)25-20(15-29)13-19(14-22(25)27)23-5-7-30-26(31-23)32-24-6-8-34(2)33-24/h5-8,13-14,18,21H,3-4,9-12,16-17H2,1-2H3,(H,30,31,32,33)/t27-/m0/s1
InChIKeyOJYUXKKTUOWLFO-MHZLTWQESA-N
MW508.42 g/mol
LogP2.16
Rot. Bonds8

About CID 153281525

CID 153281525 (PubChem CID 153281525) has the molecular formula C27H31BN9O and a molecular weight of 508.42 g/mol.

Molecular Properties

Compound NameCID 153281525
PubChem CID153281525
Molecular FormulaC27H31BN9O
Molecular Weight508.42 g/mol
Exact Mass508.27
IUPAC Name—
SMILESCn1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CN3CCN(C5CC5)CC3)CN4[B]C=O)n2)n1
InChIInChI=1S/C27H31BN9O/c1-27(16-35-9-11-36(12-10-35)21-3-4-21)17-37(28-18-38)25-20(15-29)13-19(14-22(25)27)23-5-7-30-26(31-23)32-24-6-8-34(2)33-24/h5-8,13-14,18,21H,3-4,9-12,16-17H2,1-2H3,(H,30,31,32,33)/t27-/m0/s1
InChIKeyOJYUXKKTUOWLFO-MHZLTWQESA-N
XLogP2.16
TPSA106.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-7-cyano-3-[(4-cyclopropylpiperazin-1-yl)methyl]-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 145428050
CID 153281582
CID 153281582
tert-butyl (3R)-7-cyano-3-(hydroxymethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 145427995
(3S)-3-(aminomethyl)-3-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 145428212
CID 156662390
CID 156662390
tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 161359602
CID 149365579
CID 149365579
CID 153471861
CID 153471861
CID 153471927
CID 153471927
CID 153281618
CID 153281618
CID 159265748
CID 159265748
CID 153472036
CID 153472036

Frequently Asked Questions

What is the IUPAC name of CID 153281525?
The IUPAC name of CID 153281525 (CID 153281525) is not available.
What is the SMILES notation for CID 153281525?
The canonical SMILES for CID 153281525 is Cn1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CN3CCN(C5CC5)CC3)CN4[B]C=O)n2)n1.
What is the InChIKey of CID 153281525?
The InChIKey is OJYUXKKTUOWLFO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31BN9O/c1-27(16-35-9-11-36(12-10-35)21-3-4-21)17-37(28-18-38)25-20(15-29)13-19(14-22(25)27)23-5-7-30-26(31-23)32-24-6-8-34(2)33-24/h5-8,13-14,18,21H,3-4,9-12,16-17H2,1-2H3,(H,30,31,32,33)/t27-/m0/s1.
What are the key properties of CID 153281525?
CID 153281525 has a molecular weight of 508.42 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153281525 is sourced from PubChem (CID 153281525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).