2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

C19H31N5O3 — CID 97434580

IUPAC2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CC[C@H](CN(C)c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C19H31N5O3/c1-19(2,17(25)26)15-11-20-18(21-16(15)24-7-9-27-10-8-24)23(4)13-14-5-6-22(3)12-14/h11,14H,5-10,12-13H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyKBQZIAKMOUMGQF-AWEZNQCLSA-N
MW377.49 g/mol
LogP1.06
Rot. Bonds6

About 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid

2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (PubChem CID 97434580) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
PubChem CID97434580
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
SMILESCN1CC[C@H](CN(C)c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1
InChIInChI=1S/C19H31N5O3/c1-19(2,17(25)26)15-11-20-18(21-16(15)24-7-9-27-10-8-24)23(4)13-14-5-6-22(3)12-14/h11,14H,5-10,12-13H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyKBQZIAKMOUMGQF-AWEZNQCLSA-N
XLogP1.06
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-[2-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97445783
2-methyl-2-[2-[(1-methylpiperidin-3-yl)methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72927407
2-methyl-2-[4-morpholin-4-yl-2-(oxan-4-ylamino)pyrimidin-5-yl]propanoic acid
CID 72896026
2-methyl-2-[2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97435543
2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72914341
2-methyl-2-[2-(4-methylpiperidin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72851504
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72853871
2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97453696
4-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]pyrimidine-5-carboxylic acid
CID 83181466
2-[2-(2-ethylbutylamino)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 72889407
2-methyl-2-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72879457
2-[2-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid
CID 97456637

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid (CID 97434580) is 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is CN1CC[C@H](CN(C)c2ncc(C(C)(C)C(=O)O)c(N3CCOCC3)n2)C1.
What is the InChIKey of 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
The InChIKey is KBQZIAKMOUMGQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-19(2,17(25)26)15-11-20-18(21-16(15)24-7-9-27-10-8-24)23(4)13-14-5-6-22(3)12-14/h11,14H,5-10,12-13H2,1-4H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid?
2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid has a molecular weight of 377.49 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 97434580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).