(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C26H32N4O4 — CID 10050109

IUPAC(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](Nc2ncncc2N(C)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C26H32N4O4/c1-26(2,3)30(4)20-15-27-16-28-24(20)29-19(25(31)32)14-17-10-12-18(13-11-17)23-21(33-5)8-7-9-22(23)34-6/h7-13,15-16,19H,14H2,1-6H3,(H,31,32)(H,27,28,29)/t19-/m0/s1
InChIKeyLGVDPEMMPXPJCH-IBGZPJMESA-N
MW464.57 g/mol
LogP4.50
Rot. Bonds9

About (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 10050109) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID10050109
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](Nc2ncncc2N(C)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C26H32N4O4/c1-26(2,3)30(4)20-15-27-16-28-24(20)29-19(25(31)32)14-17-10-12-18(13-11-17)23-21(33-5)8-7-9-22(23)34-6/h7-13,15-16,19H,14H2,1-6H3,(H,31,32)(H,27,28,29)/t19-/m0/s1
InChIKeyLGVDPEMMPXPJCH-IBGZPJMESA-N
XLogP4.50
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 10050109) is (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ncncc2N(C)C(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is LGVDPEMMPXPJCH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N4O4/c1-26(2,3)30(4)20-15-27-16-28-24(20)29-19(25(31)32)14-17-10-12-18(13-11-17)23-21(33-5)8-7-9-22(23)34-6/h7-13,15-16,19H,14H2,1-6H3,(H,31,32)(H,27,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 464.57 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[tert-butyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 10050109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).