N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid

C42H56N12O3 — CID 159756524

IUPACN-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid
SMILESC.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NC1CCN(Cc2ccccc2)C1.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)O
InChIInChI=1S/C26H33N7O.C15H19N5O2.CH4/c1-2-12-28-24-23(17-30-26(32-24)29-15-10-20-8-13-27-14-9-20)25(34)31-22-11-16-33(19-22)18-21-6-4-3-5-7-21;1-2-6-17-13-12(14(21)22)10-19-15(20-13)18-9-5-11-3-7-16-8-4-11;/h3-9,13-14,17,22H,2,10-12,15-16,18-19H2,1H3,(H,31,34)(H2,28,29,30,32);3-4,7-8,10H,2,5-6,9H2,1H3,(H,21,22)(H2,17,18,19,20);1H4
InChIKeyNEIHRZYGFNOEFR-UHFFFAOYSA-N
MW776.99 g/mol
LogP6.03
Rot. Bonds19

About N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid

N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid (PubChem CID 159756524) has the molecular formula C42H56N12O3 and a molecular weight of 776.99 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid
PubChem CID159756524
Molecular FormulaC42H56N12O3
Molecular Weight776.99 g/mol
Exact Mass776.46
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid
SMILESC.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NC1CCN(Cc2ccccc2)C1.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)O
InChIInChI=1S/C26H33N7O.C15H19N5O2.CH4/c1-2-12-28-24-23(17-30-26(32-24)29-15-10-20-8-13-27-14-9-20)25(34)31-22-11-16-33(19-22)18-21-6-4-3-5-7-21;1-2-6-17-13-12(14(21)22)10-19-15(20-13)18-9-5-11-3-7-16-8-4-11;/h3-9,13-14,17,22H,2,10-12,15-16,18-19H2,1H3,(H,31,34)(H2,28,29,30,32);3-4,7-8,10H,2,5-6,9H2,1H3,(H,21,22)(H2,17,18,19,20);1H4
InChIKeyNEIHRZYGFNOEFR-UHFFFAOYSA-N
XLogP6.03
TPSA195.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.99
LogP ≤ 56.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 56666148
N-[3-[4-(3-cyclohexyl-2-oxo-5-pyridin-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711279
N-[3-[4-(3-cyclohexyl-2-oxo-5-pyridin-2-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711280
4-[[5-(4-Propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304693
N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052006
2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 56666149
N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052000
US11530193, Example 127
CID 155682209
US11033539, Cpd. No. 5-2
CID 160310139
2-{4-[2-(3-Phenylpiperazin-1-YL)pyridine-3-carbonyl]piperazin-1-YL}pyrimidine
CID 53180598
[6-(3-Phenylpiperazin-1-yl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53180764
N-[(2R)-2-piperidin-1-yl-2-pyridin-3-ylethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 97187717

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid (CID 159756524) is N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid is C.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NC1CCN(Cc2ccccc2)C1.CCCNc1nc(NCCc2ccncc2)ncc1C(=O)O.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is NEIHRZYGFNOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O.C15H19N5O2.CH4/c1-2-12-28-24-23(17-30-26(32-24)29-15-10-20-8-13-27-14-9-20)25(34)31-22-11-16-33(19-22)18-21-6-4-3-5-7-21;1-2-6-17-13-12(14(21)22)10-19-15(20-13)18-9-5-11-3-7-16-8-4-11;/h3-9,13-14,17,22H,2,10-12,15-16,18-19H2,1H3,(H,31,34)(H2,28,29,30,32);3-4,7-8,10H,2,5-6,9H2,1H3,(H,21,22)(H2,17,18,19,20);1H4.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid?
N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 776.99 g/mol, XLogP of 6.03, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide;methane;4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159756524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).