(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

C27H39N7O5 — CID 16678739

IUPAC(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C27H39N7O5/c1-6-32(7-2)25-28-18-22(34(8-3)26(37)31(4)5)23(30-25)29-21(24(35)36)17-19-11-13-20(14-12-19)39-27(38)33-15-9-10-16-33/h11-14,18,21H,6-10,15-17H2,1-5H3,(H,35,36)(H,28,29,30)/t21-/m0/s1
InChIKeyOIIKLCMZNWWHNO-NRFANRHFSA-N
MW541.65 g/mol
LogP3.53
Rot. Bonds11

About (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16678739) has the molecular formula C27H39N7O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID16678739
Molecular FormulaC27H39N7O5
Molecular Weight541.65 g/mol
Exact Mass541.30
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C27H39N7O5/c1-6-32(7-2)25-28-18-22(34(8-3)26(37)31(4)5)23(30-25)29-21(24(35)36)17-19-11-13-20(14-12-19)39-27(38)33-15-9-10-16-33/h11-14,18,21H,6-10,15-17H2,1-5H3,(H,35,36)(H,28,29,30)/t21-/m0/s1
InChIKeyOIIKLCMZNWWHNO-NRFANRHFSA-N
XLogP3.53
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10461643
2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16115231
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2S)-1-pyrimidin-5-ylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 44310021
(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 71613123
(2S)-3-[4-(azetidine-1-carbonyloxy)phenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]propanoic acid
CID 9830418
(S)-2-(5-(2,6-difluorophenyl)pyrimidin-4-ylamino)-3-(4-(dimethylcarbamoyloxy)phenyl)propanoic acid
CID 9911200
(S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-mesitylpyrimidin-4-ylamino)propanoic acid
CID 9911524
(2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(methyl(1-methylpiperidin-4-yl)amino)-5-ortho-tolylpyrimidin-4-ylamino)propanoic acid
CID 9915431
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]amino]propanoic acid
CID 9958093
(2S)-2-[[2-(diethylamino)-5-[(2,4-difluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10009532
4-[(2S)-2-Carboxy-2-[[2-(diethylamino)-5-[[(4-fluorophenyl)sulfonyl]-2-propyn-1-ylamino]-4-pyrimidinyl]amino]ethyl]phenyl 1-pyrrolidinecarboxylate
CID 10077862
(2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-methoxyphenyl)pyrimidin-4-ylamino)propanoic acid
CID 10113895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16678739) is (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is OIIKLCMZNWWHNO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H39N7O5/c1-6-32(7-2)25-28-18-22(34(8-3)26(37)31(4)5)23(30-25)29-21(24(35)36)17-19-11-13-20(14-12-19)39-27(38)33-15-9-10-16-33/h11-14,18,21H,6-10,15-17H2,1-5H3,(H,35,36)(H,28,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 541.65 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16678739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).