2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

C20H27N5O3 — CID 97438348

IUPAC2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCc1cccc([C@@H](C)Nc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)n1
InChIInChI=1S/C20H27N5O3/c1-13-6-5-7-16(22-13)14(2)23-19-21-12-15(20(3,4)18(26)27)17(24-19)25-8-10-28-11-9-25/h5-7,12,14H,8-11H2,1-4H3,(H,26,27)(H,21,23,24)/t14-/m1/s1
InChIKeyNIOHMJIYRCCZRR-CQSZACIVSA-N
MW385.47 g/mol
LogP2.55
Rot. Bonds6

About 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (PubChem CID 97438348) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
PubChem CID97438348
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCc1cccc([C@@H](C)Nc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)n1
InChIInChI=1S/C20H27N5O3/c1-13-6-5-7-16(22-13)14(2)23-19-21-12-15(20(3,4)18(26)27)17(24-19)25-8-10-28-11-9-25/h5-7,12,14H,8-11H2,1-4H3,(H,26,27)(H,21,23,24)/t14-/m1/s1
InChIKeyNIOHMJIYRCCZRR-CQSZACIVSA-N
XLogP2.55
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (CID 97438348) is 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is Cc1cccc([C@@H](C)Nc2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)n1.
What is the InChIKey of 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The InChIKey is NIOHMJIYRCCZRR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13-6-5-7-16(22-13)14(2)23-19-21-12-15(20(3,4)18(26)27)17(24-19)25-8-10-28-11-9-25/h5-7,12,14H,8-11H2,1-4H3,(H,26,27)(H,21,23,24)/t14-/m1/s1.
What are the key properties of 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid has a molecular weight of 385.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[[(1R)-1-(6-methyl-2-pyridinyl)ethyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 97438348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).