(2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide

C23H29N7O2 — CID 123972325

IUPAC(2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide
SMILESCc1cccc(Nc2nc(NCCCNC(=O)N3CCC[C@H]3C)nc3cc[nH]c(=O)c23)c1
InChIInChI=1S/C23H29N7O2/c1-15-6-3-8-17(14-15)27-20-19-18(9-12-24-21(19)31)28-22(29-20)25-10-5-11-26-23(32)30-13-4-7-16(30)2/h3,6,8-9,12,14,16H,4-5,7,10-11,13H2,1-2H3,(H,24,31)(H,26,32)(H2,25,27,28,29)/t16-/m1/s1
InChIKeyKTRBXNXNFORCJN-MRXNPFEDSA-N
MW435.53 g/mol
LogP3.37
Rot. Bonds7

About (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide

(2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide (PubChem CID 123972325) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide
PubChem CID123972325
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name(2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide
SMILESCc1cccc(Nc2nc(NCCCNC(=O)N3CCC[C@H]3C)nc3cc[nH]c(=O)c23)c1
InChIInChI=1S/C23H29N7O2/c1-15-6-3-8-17(14-15)27-20-19-18(9-12-24-21(19)31)28-22(29-20)25-10-5-11-26-23(32)30-13-4-7-16(30)2/h3,6,8-9,12,14,16H,4-5,7,10-11,13H2,1-2H3,(H,24,31)(H,26,32)(H2,25,27,28,29)/t16-/m1/s1
InChIKeyKTRBXNXNFORCJN-MRXNPFEDSA-N
XLogP3.37
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

4-(3-methylanilino)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 67222803
3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 45480868
N-[3-[[5-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 44818365
[4-(3-methylanilino)quinazolin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 93059153
N-[3-[(2-methyl-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]pyrrolidine-1-carboxamide;3-propylpyrrolidine
CID 143942345
1-(cyclopropylmethyl)-3-[3-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137310321
(2R)-2-[[5-oxo-4-[3-(triazol-2-yl)anilino]-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]butanamide
CID 74223824
4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
CID 159881008
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109334024
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
4-(cyanomethyl)-4-[3-(3-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 137297703
N-[(2-tert-butyl-4-methylphenoxy)methyl]-2-methylpiperidine-1-carboxamide
CID 108877640

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide (CID 123972325) is (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide is Cc1cccc(Nc2nc(NCCCNC(=O)N3CCC[C@H]3C)nc3cc[nH]c(=O)c23)c1.
What is the InChIKey of (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide?
The InChIKey is KTRBXNXNFORCJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-15-6-3-8-17(14-15)27-20-19-18(9-12-24-21(19)31)28-22(29-20)25-10-5-11-26-23(32)30-13-4-7-16(30)2/h3,6,8-9,12,14,16H,4-5,7,10-11,13H2,1-2H3,(H,24,31)(H,26,32)(H2,25,27,28,29)/t16-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide?
(2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[3-[[4-(3-methylanilino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123972325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).