CID 89383843

C28H32BN7O2 — CID 89383843

IUPAC—
SMILES[B]c1cnc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc1N[C@@H]1CCC[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C28H32BN7O2/c1-35-14-16-36(17-15-35)27(38)19-10-12-21(13-11-19)32-28-30-18-23(29)25(34-28)33-24-9-5-8-22(24)26(37)31-20-6-3-2-4-7-20/h2-4,6-7,10-13,18,22,24H,5,8-9,14-17H2,1H3,(H,31,37)(H2,30,32,33,34)/t22-,24+/m0/s1
InChIKeyLADUJGGSGAXDLC-LADGPHEKSA-N
MW509.42 g/mol
LogP2.62
Rot. Bonds7

About CID 89383843

CID 89383843 (PubChem CID 89383843) has the molecular formula C28H32BN7O2 and a molecular weight of 509.42 g/mol.

Molecular Properties

Compound NameCID 89383843
PubChem CID89383843
Molecular FormulaC28H32BN7O2
Molecular Weight509.42 g/mol
Exact Mass509.27
IUPAC Name—
SMILES[B]c1cnc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc1N[C@@H]1CCC[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C28H32BN7O2/c1-35-14-16-36(17-15-35)27(38)19-10-12-21(13-11-19)32-28-30-18-23(29)25(34-28)33-24-9-5-8-22(24)26(37)31-20-6-3-2-4-7-20/h2-4,6-7,10-13,18,22,24H,5,8-9,14-17H2,1H3,(H,31,37)(H2,30,32,33,34)/t22-,24+/m0/s1
InChIKeyLADUJGGSGAXDLC-LADGPHEKSA-N
XLogP2.62
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-cyano-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494697
2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 69494700
cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58809825
[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 69494444
cis-(1S,2R)-2-[[2-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809947
N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 58809834
N-[2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 68850562
cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane
CID 160995981
methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 159245738
N-[1-[(2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]cyclopropanecarbonyl]benzamide
CID 162582761
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
cis-(1S,2R)-2-[[2-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809928

Frequently Asked Questions

What is the IUPAC name of CID 89383843?
The IUPAC name of CID 89383843 (CID 89383843) is not available.
What is the SMILES notation for CID 89383843?
The canonical SMILES for CID 89383843 is [B]c1cnc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nc1N[C@@H]1CCC[C@@H]1C(=O)Nc1ccccc1.
What is the InChIKey of CID 89383843?
The InChIKey is LADUJGGSGAXDLC-LADGPHEKSA-N. The full InChI is InChI=1S/C28H32BN7O2/c1-35-14-16-36(17-15-35)27(38)19-10-12-21(13-11-19)32-28-30-18-23(29)25(34-28)33-24-9-5-8-22(24)26(37)31-20-6-3-2-4-7-20/h2-4,6-7,10-13,18,22,24H,5,8-9,14-17H2,1H3,(H,31,37)(H2,30,32,33,34)/t22-,24+/m0/s1.
What are the key properties of CID 89383843?
CID 89383843 has a molecular weight of 509.42 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89383843 is sourced from PubChem (CID 89383843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).