[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid

C14H16N4O3 — CID 71258213

IUPAC[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(C(=O)c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C14H16N4O3/c19-12(8-1-3-9(4-2-8)18-14(20)21)11-10-5-6-15-13(10)17-7-16-11/h5-9,18H,1-4H2,(H,20,21)(H,15,16,17)
InChIKeyWSBGJJMYMDXDCZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.97
Rot. Bonds3

About [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid

[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid (PubChem CID 71258213) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid
PubChem CID71258213
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(C(=O)c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C14H16N4O3/c19-12(8-1-3-9(4-2-8)18-14(20)21)11-10-5-6-15-13(10)17-7-16-11/h5-9,18H,1-4H2,(H,20,21)(H,15,16,17)
InChIKeyWSBGJJMYMDXDCZ-UHFFFAOYSA-N
XLogP1.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride
CID 158592418
N-[4-[(2-hydroxy-2-methylpentanoyl)amino]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166365528
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
ethane;N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 143330703
piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride
CID 157354318
N-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166244264
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
CID 140566227
(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
CID 154744421
4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 145324859
2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 67204102
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294

Frequently Asked Questions

What is the IUPAC name of [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid?
The IUPAC name of [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid (CID 71258213) is [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid?
The canonical SMILES for [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid is O=C(O)NC1CCC(C(=O)c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid?
The InChIKey is WSBGJJMYMDXDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-12(8-1-3-9(4-2-8)18-14(20)21)11-10-5-6-15-13(10)17-7-16-11/h5-9,18H,1-4H2,(H,20,21)(H,15,16,17).
What are the key properties of [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid?
[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid has a molecular weight of 288.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 71258213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).