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

C38H50N8O5 — CID 170305301

IUPAC6-[(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
SMILESC=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(OC[C@@H]3CCCN3CC)n2)C[C@@H]1CC#N.CCN1CCC[C@H]1CO
InChIInChI=1S/C31H35N7O4.C7H15NO/c1-3-29(40)38-15-14-37(19-22(38)11-12-32)28-18-27(34-31(35-28)42-20-23-9-7-13-36(23)4-2)30(41)33-26-17-24(39)16-21-8-5-6-10-25(21)26;1-2-8-5-3-4-7(8)6-9/h3,5-6,8,10,16-18,22-23,39H,1,4,7,9,11,13-15,19-20H2,2H3,(H,33,41);7,9H,2-6H2,1H3/t22-,23-;7-/m00/s1
InChIKeyLUHLTYRSDIMPHH-MQQIDVFJSA-N
MW698.87 g/mol
LogP4.03
Rot. Bonds11

About 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

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 (PubChem CID 170305301) has the molecular formula C38H50N8O5 and a molecular weight of 698.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID170305301
Molecular FormulaC38H50N8O5
Molecular Weight698.87 g/mol
Exact Mass698.39
IUPAC Name6-[(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
SMILESC=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(OC[C@@H]3CCCN3CC)n2)C[C@@H]1CC#N.CCN1CCC[C@H]1CO
InChIInChI=1S/C31H35N7O4.C7H15NO/c1-3-29(40)38-15-14-37(19-22(38)11-12-32)28-18-27(34-31(35-28)42-20-23-9-7-13-36(23)4-2)30(41)33-26-17-24(39)16-21-8-5-6-10-25(21)26;1-2-8-5-3-4-7(8)6-9/h3,5-6,8,10,16-18,22-23,39H,1,4,7,9,11,13-15,19-20H2,2H3,(H,33,41);7,9H,2-6H2,1H3/t22-,23-;7-/m00/s1
InChIKeyLUHLTYRSDIMPHH-MQQIDVFJSA-N
XLogP4.03
TPSA158.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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
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-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156812031
2-[4-[6-[(3-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175378022
2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904196
2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-3-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 149321839
2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-phthalazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163690803
2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170168132
2-[4-[7-[(2-hydroxynaphthalen-1-yl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170168397
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-methylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156812098

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(OC[C@@H]3CCCN3CC)n2)C[C@@H]1CC#N.CCN1CCC[C@H]1CO.
What is the InChIKey of 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?
The InChIKey is LUHLTYRSDIMPHH-MQQIDVFJSA-N. The full InChI is InChI=1S/C31H35N7O4.C7H15NO/c1-3-29(40)38-15-14-37(19-22(38)11-12-32)28-18-27(34-31(35-28)42-20-23-9-7-13-36(23)4-2)30(41)33-26-17-24(39)16-21-8-5-6-10-25(21)26;1-2-8-5-3-4-7(8)6-9/h3,5-6,8,10,16-18,22-23,39H,1,4,7,9,11,13-15,19-20H2,2H3,(H,33,41);7,9H,2-6H2,1H3/t22-,23-;7-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 698.87 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170305301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).