(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid

C14H15ClN4O2 — CID 155287910

IUPAC(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1c(Cl)c(C2=CC[C@H](C(=O)O)CC2)c2c(N)ncnc21
InChIInChI=1S/C14H15ClN4O2/c1-19-11(15)9(10-12(16)17-6-18-13(10)19)7-2-4-8(5-3-7)14(20)21/h2,6,8H,3-5H2,1H3,(H,20,21)(H2,16,17,18)/t8-/m0/s1
InChIKeyPFBUSYLKWCKCCA-QMMMGPOBSA-N
MW306.75 g/mol
LogP2.47
Rot. Bonds2

About (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid

(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 155287910) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID155287910
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCn1c(Cl)c(C2=CC[C@H](C(=O)O)CC2)c2c(N)ncnc21
InChIInChI=1S/C14H15ClN4O2/c1-19-11(15)9(10-12(16)17-6-18-13(10)19)7-2-4-8(5-3-7)14(20)21/h2,6,8H,3-5H2,1H3,(H,20,21)(H2,16,17,18)/t8-/m0/s1
InChIKeyPFBUSYLKWCKCCA-QMMMGPOBSA-N
XLogP2.47
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308743
N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155309008
4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 155287862
N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide
CID 174170536
N-[4-[4-amino-5-[(4S)-4-formylcyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722796
N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310095
(1S)-4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide
CID 155309713
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide
CID 155308764
N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 170154535
[(1S)-4-[4-amino-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 155310351
[(1S)-4-[4-amino-6-(2-ethynyl-3H-benzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 175869488
[(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 155310016

Frequently Asked Questions

What is the IUPAC name of (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid (CID 155287910) is (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid is Cn1c(Cl)c(C2=CC[C@H](C(=O)O)CC2)c2c(N)ncnc21.
What is the InChIKey of (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PFBUSYLKWCKCCA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-19-11(15)9(10-12(16)17-6-18-13(10)19)7-2-4-8(5-3-7)14(20)21/h2,6,8H,3-5H2,1H3,(H,20,21)(H2,16,17,18)/t8-/m0/s1.
What are the key properties of (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid?
(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 155287910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).