2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

C31H41N9O4 — CID 169232360

IUPAC2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
SMILESCCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1NC(Cc1ccc(-n2c(=O)n(C)c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C31H41N9O4/c1-7-37(8-2)29-33-20-25(39(11-5)31(44)38(9-3)10-4)26(35-29)34-23(28(41)42)19-21-14-16-22(17-15-21)40-27-24(13-12-18-32-27)36(6)30(40)43/h12-18,20,23H,7-11,19H2,1-6H3,(H,41,42)(H,33,34,35)
InChIKeyYPTCMAHMFDVZSX-UHFFFAOYSA-N
MW603.73 g/mol
LogP3.76
Rot. Bonds13

About 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (PubChem CID 169232360) has the molecular formula C31H41N9O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
PubChem CID169232360
Molecular FormulaC31H41N9O4
Molecular Weight603.73 g/mol
Exact Mass603.33
IUPAC Name2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
SMILESCCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1NC(Cc1ccc(-n2c(=O)n(C)c3cccnc32)cc1)C(=O)O
InChIInChI=1S/C31H41N9O4/c1-7-37(8-2)29-33-20-25(39(11-5)31(44)38(9-3)10-4)26(35-29)34-23(28(41)42)19-21-14-16-22(17-15-21)40-27-24(13-12-18-32-27)36(6)30(40)43/h12-18,20,23H,7-11,19H2,1-6H3,(H,41,42)(H,33,34,35)
InChIKeyYPTCMAHMFDVZSX-UHFFFAOYSA-N
XLogP3.76
TPSA141.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.73
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid with MolForge

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Related Compounds

2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-dodecanedioic acid
CID 14058552
ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
CID 10836636
ethyl (2S)-3-(4-aminophenyl)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]propanoate
CID 11102652
(2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic acid
CID 22802157
(2S)-2-(4,4-dimethyl-3-oxocyclobut-1-enylamino)-3-(4-(2-(pyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)phenyl)propanoic acid
CID 24990813
(2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
CID 54320337
ethyl (2R)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
CID 10599015
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-nonanedioic acid
CID 14058546
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-decanedioic acid
CID 14058547
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-undecanedioic acid
CID 14058548
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-dodecanedioic acid
CID 14058549
2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-tridecanedioic acid
CID 14058550

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (CID 169232360) is 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is CCN(CC)C(=O)N(CC)c1cnc(N(CC)CC)nc1NC(Cc1ccc(-n2c(=O)n(C)c3cccnc32)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
The InChIKey is YPTCMAHMFDVZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O4/c1-7-37(8-2)29-33-20-25(39(11-5)31(44)38(9-3)10-4)26(35-29)34-23(28(41)42)19-21-14-16-22(17-15-21)40-27-24(13-12-18-32-27)36(6)30(40)43/h12-18,20,23H,7-11,19H2,1-6H3,(H,41,42)(H,33,34,35).
What are the key properties of 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?
2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 603.73 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 169232360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).