2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid

C18H22F2N6O2 — CID 155720482

IUPAC2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid
SMILESN/C=C(\C=N\CC(=O)O)Nc1ncc2ccn(CC3CCCCC3(F)F)c2n1
InChIInChI=1S/C18H22F2N6O2/c19-18(20)5-2-1-3-13(18)11-26-6-4-12-8-23-17(25-16(12)26)24-14(7-21)9-22-10-15(27)28/h4,6-9,13H,1-3,5,10-11,21H2,(H,27,28)(H,23,24,25)/b14-7+,22-9+
InChIKeyCBWKVXYUDZTYAJ-WYUFJTEYSA-N
MW392.41 g/mol
LogP2.62
Rot. Bonds7

About 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid

2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid (PubChem CID 155720482) has the molecular formula C18H22F2N6O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid
PubChem CID155720482
Molecular FormulaC18H22F2N6O2
Molecular Weight392.41 g/mol
Exact Mass392.18
IUPAC Name2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid
SMILESN/C=C(\C=N\CC(=O)O)Nc1ncc2ccn(CC3CCCCC3(F)F)c2n1
InChIInChI=1S/C18H22F2N6O2/c19-18(20)5-2-1-3-13(18)11-26-6-4-12-8-23-17(25-16(12)26)24-14(7-21)9-22-10-15(27)28/h4,6-9,13H,1-3,5,10-11,21H2,(H,27,28)(H,23,24,25)/b14-7+,22-9+
InChIKeyCBWKVXYUDZTYAJ-WYUFJTEYSA-N
XLogP2.62
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid with MolForge

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Related Compounds

ethyl 2-[[(E)-3-amino-2-[[7-[(4,4-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetate
CID 155720468
1-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;1-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;ethyl 2-[4-[[7-[(3,3-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetate
CID 161227399
1-[(2,2-difluorocyclopentyl)methyl]-2-methylimidazole
CID 131020982
2-[4-[[7-[(4-hydroxycyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid
CID 155280666
4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole
CID 130991715
2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid
CID 57025784
2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine
CID 163281076
4-[(2,2-difluorocyclopentyl)methyl]-2-methyl-1,2,4-triazol-3-one
CID 167992895
7-cyclopentyl-2-[[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 154034424
6-amino-2-chloro-N-[(2,2-difluorocyclohexyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 167897380
N-[3-[2-(quinolin-6-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propyl]cyclobutanecarboxamide
CID 46909362
[1-[(5-fluoropyrimidin-2-yl)amino]cyclopentyl]methanol
CID 115750249

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid (CID 155720482) is 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid is N/C=C(\C=N\CC(=O)O)Nc1ncc2ccn(CC3CCCCC3(F)F)c2n1.
What is the InChIKey of 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid?
The InChIKey is CBWKVXYUDZTYAJ-WYUFJTEYSA-N. The full InChI is InChI=1S/C18H22F2N6O2/c19-18(20)5-2-1-3-13(18)11-26-6-4-12-8-23-17(25-16(12)26)24-14(7-21)9-22-10-15(27)28/h4,6-9,13H,1-3,5,10-11,21H2,(H,27,28)(H,23,24,25)/b14-7+,22-9+.
What are the key properties of 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid?
2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid has a molecular weight of 392.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-amino-2-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]amino]acetic acid is sourced from PubChem (CID 155720482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).