[2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid

C21H19ClN4O4 — CID 138521125

IUPAC[2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid
SMILESCc1ncnc2c1ccn2[C@H]1C=C[C@@H](Oc2ccc(Cl)cc2C(=O)CNC(=O)O)C1
InChIInChI=1S/C21H19ClN4O4/c1-12-16-6-7-26(20(16)25-11-24-12)14-3-4-15(9-14)30-19-5-2-13(22)8-17(19)18(27)10-23-21(28)29/h2-8,11,14-15,23H,9-10H2,1H3,(H,28,29)/t14-,15+/m0/s1
InChIKeyASWWOVAUEKZIFF-LSDHHAIUSA-N
MW426.86 g/mol
LogP3.79
Rot. Bonds6

About [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid

[2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid (PubChem CID 138521125) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid
PubChem CID138521125
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name[2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid
SMILESCc1ncnc2c1ccn2[C@H]1C=C[C@@H](Oc2ccc(Cl)cc2C(=O)CNC(=O)O)C1
InChIInChI=1S/C21H19ClN4O4/c1-12-16-6-7-26(20(16)25-11-24-12)14-3-4-15(9-14)30-19-5-2-13(22)8-17(19)18(27)10-23-21(28)29/h2-8,11,14-15,23H,9-10H2,1H3,(H,28,29)/t14-,15+/m0/s1
InChIKeyASWWOVAUEKZIFF-LSDHHAIUSA-N
XLogP3.79
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate
CID 118431428
(1R)-1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 139488394
(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488576
1-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanone
CID 82078374
5-chloro-2-cyclohex-2-en-1-yloxybenzoic acid
CID 54206426
(1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol
CID 170391836
7-(3-ethenylcyclopentyl)-4-methylpyrrolo[2,3-d]pyrimidine
CID 138748394
(3-chlorophenyl)-[5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 145143731
(2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488585
3-(5-chloro-2-methoxyanilino)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 51097032
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
2,5-dichloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47728420

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid (CID 138521125) is [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid is Cc1ncnc2c1ccn2[C@H]1C=C[C@@H](Oc2ccc(Cl)cc2C(=O)CNC(=O)O)C1.
What is the InChIKey of [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid?
The InChIKey is ASWWOVAUEKZIFF-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-12-16-6-7-26(20(16)25-11-24-12)14-3-4-15(9-14)30-19-5-2-13(22)8-17(19)18(27)10-23-21(28)29/h2-8,11,14-15,23H,9-10H2,1H3,(H,28,29)/t14-,15+/m0/s1.
What are the key properties of [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid?
[2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid has a molecular weight of 426.86 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-[(1S,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]oxyphenyl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 138521125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).