N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide

C31H36N6O3 — CID 143791372

IUPACN-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide
SMILESCCc1c(C(=O)c2cc(N3CCC(N(C)CCc4cc(O)ccc4NC=O)CC3)ncn2)c2ccccc2n1C
InChIInChI=1S/C31H36N6O3/c1-4-27-30(24-7-5-6-8-28(24)36(27)3)31(40)26-18-29(33-19-32-26)37-15-12-22(13-16-37)35(2)14-11-21-17-23(39)9-10-25(21)34-20-38/h5-10,17-20,22,39H,4,11-16H2,1-3H3,(H,34,38)
InChIKeyJLDXWIFZKXETOF-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.18
Rot. Bonds10

About N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide

N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide (PubChem CID 143791372) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide.

Molecular Properties

Compound NameN-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide
PubChem CID143791372
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC NameN-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide
SMILESCCc1c(C(=O)c2cc(N3CCC(N(C)CCc4cc(O)ccc4NC=O)CC3)ncn2)c2ccccc2n1C
InChIInChI=1S/C31H36N6O3/c1-4-27-30(24-7-5-6-8-28(24)36(27)3)31(40)26-18-29(33-19-32-26)37-15-12-22(13-16-37)35(2)14-11-21-17-23(39)9-10-25(21)34-20-38/h5-10,17-20,22,39H,4,11-16H2,1-3H3,(H,34,38)
InChIKeyJLDXWIFZKXETOF-UHFFFAOYSA-N
XLogP4.18
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-2-[2-[methyl-[1-[6-[3-(trifluoromethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]amino]ethyl]phenyl]formamide
CID 143808132
[2-[ethyl(methyl)amino]-3-methyl-5-[6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]pyrimidine-4-carbonyl]phenyl] formate
CID 143791216
N-(2,6-diethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345048
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]quinoline-2-carboxamide
CID 154803218
2-[1-[6-(1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-5-phenyl-4H-1,2,4-triazol-3-one
CID 135921520
N-(2-ethylphenyl)-1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90520046
N-(2-ethoxy-4-hydroxyphenyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 154843375
6-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109342168
N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide
CID 95103044
N,N-diethyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342197
N-[3-(dimethylamino)propyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342145
N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol
CID 143294618

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide?
The IUPAC name of N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide (CID 143791372) is N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide.
What is the SMILES notation for N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide?
The canonical SMILES for N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide is CCc1c(C(=O)c2cc(N3CCC(N(C)CCc4cc(O)ccc4NC=O)CC3)ncn2)c2ccccc2n1C.
What is the InChIKey of N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide?
The InChIKey is JLDXWIFZKXETOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-4-27-30(24-7-5-6-8-28(24)36(27)3)31(40)26-18-29(33-19-32-26)37-15-12-22(13-16-37)35(2)14-11-21-17-23(39)9-10-25(21)34-20-38/h5-10,17-20,22,39H,4,11-16H2,1-3H3,(H,34,38).
What are the key properties of N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide?
N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide has a molecular weight of 540.67 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide is sourced from PubChem (CID 143791372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).