(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

C22H29ClN4O4 — CID 122586029

IUPAC(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCN(c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ncc(Cl)cn1)C1CCOCC1
InChIInChI=1S/C22H29ClN4O4/c1-3-27(18-6-8-31-9-7-18)20-5-4-15(16(14-30-2)11-21(28)29)10-19(20)26-22-24-12-17(23)13-25-22/h4-5,10,12-13,16,18H,3,6-9,11,14H2,1-2H3,(H,28,29)(H,24,25,26)/t16-/m1/s1
InChIKeyKMDPGVFXQOABQU-MRXNPFEDSA-N
MW448.95 g/mol
LogP4.08
Rot. Bonds10

About (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122586029) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
PubChem CID122586029
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Name(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCN(c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ncc(Cl)cn1)C1CCOCC1
InChIInChI=1S/C22H29ClN4O4/c1-3-27(18-6-8-31-9-7-18)20-5-4-15(16(14-30-2)11-21(28)29)10-19(20)26-22-24-12-17(23)13-25-22/h4-5,10,12-13,16,18H,3,6-9,11,14H2,1-2H3,(H,28,29)(H,24,25,26)/t16-/m1/s1
InChIKeyKMDPGVFXQOABQU-MRXNPFEDSA-N
XLogP4.08
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[3-[4-cyano-3-(2,2,2-trifluoroethoxy)anilino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587356
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (CID 122586029) is (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is CCN(c1ccc([C@@H](COC)CC(=O)O)cc1Nc1ncc(Cl)cn1)C1CCOCC1.
What is the InChIKey of (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The InChIKey is KMDPGVFXQOABQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-3-27(18-6-8-31-9-7-18)20-5-4-15(16(14-30-2)11-21(28)29)10-19(20)26-22-24-12-17(23)13-25-22/h4-5,10,12-13,16,18H,3,6-9,11,14H2,1-2H3,(H,28,29)(H,24,25,26)/t16-/m1/s1.
What are the key properties of (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 448.95 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122586029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).