(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid

C24H27FN4O3 — CID 86271571

IUPAC(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)C(C)C)CC3)cc12
InChIInChI=1S/C24H27FN4O3/c1-13(2)21(24(30)31)28-16-7-4-14(5-8-16)19-11-18-22(26-12-27-23(18)29-19)17-10-15(25)6-9-20(17)32-3/h4,6,9-13,16,21,28H,5,7-8H2,1-3H3,(H,30,31)(H,26,27,29)/t16?,21-/m1/s1
InChIKeyXLXDZOOZCMJRDR-CAWMZFRYSA-N
MW438.50 g/mol
LogP4.41
Rot. Bonds7

About (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid

(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid (PubChem CID 86271571) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
PubChem CID86271571
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)C(C)C)CC3)cc12
InChIInChI=1S/C24H27FN4O3/c1-13(2)21(24(30)31)28-16-7-4-14(5-8-16)19-11-18-22(26-12-27-23(18)29-19)17-10-15(25)6-9-20(17)32-3/h4,6,9-13,16,21,28H,5,7-8H2,1-3H3,(H,30,31)(H,26,27,29)/t16?,21-/m1/s1
InChIKeyXLXDZOOZCMJRDR-CAWMZFRYSA-N
XLogP4.41
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-3-methylpentanoic acid
CID 90421338
(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]amino]-2-phenylacetic acid
CID 90420897
methyl 4-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylate
CID 86271393
1-[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 86270810
N-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-2-hydroxyacetamide
CID 90419996
6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 86271007
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]oxy-1-morpholin-4-ylethanone
CID 118897307
2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid
CID 118897322
N-benzyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
CID 118897491
N-cyclohexyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90421015
N-cyclopropylsulfonyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxamide
CID 90420612
4-(5-fluoro-2-methoxyphenyl)-2-[4-(2H-tetrazol-5-yl)cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridine
CID 90420322

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid (CID 86271571) is (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid is COc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)C(C)C)CC3)cc12.
What is the InChIKey of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
The InChIKey is XLXDZOOZCMJRDR-CAWMZFRYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-13(2)21(24(30)31)28-16-7-4-14(5-8-16)19-11-18-22(26-12-27-23(18)29-19)17-10-15(25)6-9-20(17)32-3/h4,6,9-13,16,21,28H,5,7-8H2,1-3H3,(H,30,31)(H,26,27,29)/t16?,21-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid has a molecular weight of 438.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 86271571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).