acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide

C28H36N8O2 — CID 156811973

IUPACacetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide
SMILESCC#N.CN1CCCC(CNc2nc(C(=O)Nc3cc(O)cc4ccccc34)cc(N3CCNCC3)n2)C1
InChIInChI=1S/C26H33N7O2.C2H3N/c1-32-10-4-5-18(17-32)16-28-26-30-23(15-24(31-26)33-11-8-27-9-12-33)25(35)29-22-14-20(34)13-19-6-2-3-7-21(19)22;1-2-3/h2-3,6-7,13-15,18,27,34H,4-5,8-12,16-17H2,1H3,(H,29,35)(H,28,30,31);1H3
InChIKeyPRKATNXRYLAMLO-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.28
Rot. Bonds6

About acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide

acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide (PubChem CID 156811973) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Nameacetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide
PubChem CID156811973
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Nameacetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide
SMILESCC#N.CN1CCCC(CNc2nc(C(=O)Nc3cc(O)cc4ccccc34)cc(N3CCNCC3)n2)C1
InChIInChI=1S/C26H33N7O2.C2H3N/c1-32-10-4-5-18(17-32)16-28-26-30-23(15-24(31-26)33-11-8-27-9-12-33)25(35)29-22-14-20(34)13-19-6-2-3-7-21(19)22;1-2-3/h2-3,6-7,13-15,18,27,34H,4-5,8-12,16-17H2,1H3,(H,29,35)(H,28,30,31);1H3
InChIKeyPRKATNXRYLAMLO-UHFFFAOYSA-N
XLogP3.28
TPSA129.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 156812008
acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1Z)-1-(2-methyl-4-methylidenepyrazol-3-ylidene)prop-2-enyl]-6-piperazin-1-ylpyrimidine-4-carboxamide
CID 156812070
6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(2-methylpyrazol-3-yl)methylamino]pyrimidine-4-carboxamide
CID 156811995
benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156812098
2-methoxy-N-(3-methoxynaphthalen-1-yl)-6-piperazin-1-ylpyrimidine-4-carboxamide
CID 156812124
6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-N-(3-hydroxynaphthalen-1-yl)pyrimidine-4-carboxamide;[(2S)-1-ethylpyrrolidin-2-yl]methanol
CID 170305301
6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide
CID 156812122
6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]pyrimidine-4-carboxamide;[(2R)-4-methylmorpholin-2-yl]methanol
CID 170305291
6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide
CID 156812100
6-[3-cyanopropyl(ethyl)amino]-N-(3-hydroxynaphthalen-1-yl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-4-carboxamide
CID 156811969
benzyl (2S)-2-(cyanomethyl)-4-[6-[(3-methoxynaphthalen-1-yl)carbamoyl]-2-[[1-(2-trimethylsilylethyl)pyrazol-4-yl]methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175829515
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6-[(3-methoxynaphthalen-1-yl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156811954

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide (CID 156811973) is acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide is CC#N.CN1CCCC(CNc2nc(C(=O)Nc3cc(O)cc4ccccc34)cc(N3CCNCC3)n2)C1.
What is the InChIKey of acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide?
The InChIKey is PRKATNXRYLAMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2.C2H3N/c1-32-10-4-5-18(17-32)16-28-26-30-23(15-24(31-26)33-11-8-27-9-12-33)25(35)29-22-14-20(34)13-19-6-2-3-7-21(19)22;1-2-3/h2-3,6-7,13-15,18,27,34H,4-5,8-12,16-17H2,1H3,(H,29,35)(H,28,30,31);1H3.
What are the key properties of acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide?
acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methylamino]-6-piperazin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 156811973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).