2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide

C26H31N7O3 — CID 68757613

IUPAC2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESCOC[C@H]1CCCN1C(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCCc3ccccc3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-36-17-21-11-6-14-33(21)26(35)31-20-10-5-9-19(15-20)30-25-29-16-22(23(27)34)24(32-25)28-13-12-18-7-3-2-4-8-18/h2-5,7-10,15-16,21H,6,11-14,17H2,1H3,(H2,27,34)(H,31,35)(H2,28,29,30,32)/t21-/m1/s1
InChIKeyRTRNRWVBQMGRBJ-OAQYLSRUSA-N
MW489.58 g/mol
LogP3.62
Rot. Bonds10

About 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide

2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide (PubChem CID 68757613) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
PubChem CID68757613
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESCOC[C@H]1CCCN1C(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCCc3ccccc3)n2)c1
InChIInChI=1S/C26H31N7O3/c1-36-17-21-11-6-14-33(21)26(35)31-20-10-5-9-19(15-20)30-25-29-16-22(23(27)34)24(32-25)28-13-12-18-7-3-2-4-8-18/h2-5,7-10,15-16,21H,6,11-14,17H2,1H3,(H2,27,34)(H,31,35)(H2,28,29,30,32)/t21-/m1/s1
InChIKeyRTRNRWVBQMGRBJ-OAQYLSRUSA-N
XLogP3.62
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2-methoxypropanoylamino)anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 91053236
4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide
CID 58098906
4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide
CID 66841654
4-(cyclopropylamino)-2-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]anilino]pyrimidine-5-carboxamide
CID 58014756
CID 89198415
CID 89198415
2-[(2-aminocyclohexyl)amino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 76549139
4-[(4-fluorophenyl)methylamino]-2-[3-[(2-methoxyacetyl)amino]anilino]pyrimidine-5-carboxamide
CID 58098804
4-(benzylamino)-2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]pyrimidine-5-carboxamide
CID 70832993
4-(N-methylanilino)-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidine-5-carboxamide
CID 68794445
2-(3-acetamidoanilino)-5-cyano-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 69284689
(2R)-1-N-(3-methoxyphenyl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 1433427
2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid
CID 58098802

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide (CID 68757613) is 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide is COC[C@H]1CCCN1C(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCCc3ccccc3)n2)c1.
What is the InChIKey of 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The InChIKey is RTRNRWVBQMGRBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-36-17-21-11-6-14-33(21)26(35)31-20-10-5-9-19(15-20)30-25-29-16-22(23(27)34)24(32-25)28-13-12-18-7-3-2-4-8-18/h2-5,7-10,15-16,21H,6,11-14,17H2,1H3,(H2,27,34)(H,31,35)(H2,28,29,30,32)/t21-/m1/s1.
What are the key properties of 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 68757613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).