4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide

C30H34N6O — CID 127047575

IUPAC4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
SMILESCN(C)C1(C(=O)Nc2cccc(-c3ccccc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C30H34N6O/c1-35(2)30(29(37)33-23-12-8-11-22(19-23)21-9-4-3-5-10-21)15-17-36(18-16-30)28-26-24-13-6-7-14-25(24)34-27(26)31-20-32-28/h3-5,8-12,19-20H,6-7,13-18H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyLKTNBFFMIICAFJ-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.04
Rot. Bonds5

About 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide

4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide (PubChem CID 127047575) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
PubChem CID127047575
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
SMILESCN(C)C1(C(=O)Nc2cccc(-c3ccccc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
InChIInChI=1S/C30H34N6O/c1-35(2)30(29(37)33-23-12-8-11-22(19-23)21-9-4-3-5-10-21)15-17-36(18-16-30)28-26-24-13-6-7-14-25(24)34-27(26)31-20-32-28/h3-5,8-12,19-20H,6-7,13-18H2,1-2H3,(H,33,37)(H,31,32,34)
InChIKeyLKTNBFFMIICAFJ-UHFFFAOYSA-N
XLogP5.04
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
(3H)Osip339391
CID 5311041
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 16035342
4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 72201774
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596354
9-(2-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596356
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 54063522
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
CID 118475723
Phenyl-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-amine
CID 13492281
(2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide
CID 165404856
1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 16414316
N-[5-methyl-4-[7-[[(2R)-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CID 138376574

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide (CID 127047575) is 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide is CN(C)C1(C(=O)Nc2cccc(-c3ccccc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1.
What is the InChIKey of 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
The InChIKey is LKTNBFFMIICAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-35(2)30(29(37)33-23-12-8-11-22(19-23)21-9-4-3-5-10-21)15-17-36(18-16-30)28-26-24-13-6-7-14-25(24)34-27(26)31-20-32-28/h3-5,8-12,19-20H,6-7,13-18H2,1-2H3,(H,33,37)(H,31,32,34).
What are the key properties of 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide?
4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(3-phenylphenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 127047575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).