7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine

C20H26F2N6O — CID 142512704

IUPAC7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCn1cc(-c2cn(C3CCCCC3)c3nc(NCCOC(F)F)ncc23)cn1
InChIInChI=1S/C20H26F2N6O/c1-2-27-12-14(10-25-27)17-13-28(15-6-4-3-5-7-15)18-16(17)11-24-20(26-18)23-8-9-29-19(21)22/h10-13,15,19H,2-9H2,1H3,(H,23,24,26)
InChIKeyCBHQDOJISFAXBL-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.47
Rot. Bonds8

About 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine

7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 142512704) has the molecular formula C20H26F2N6O and a molecular weight of 404.47 g/mol. Its IUPAC name is 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID142512704
Molecular FormulaC20H26F2N6O
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCn1cc(-c2cn(C3CCCCC3)c3nc(NCCOC(F)F)ncc23)cn1
InChIInChI=1S/C20H26F2N6O/c1-2-27-12-14(10-25-27)17-13-28(15-6-4-3-5-7-15)18-16(17)11-24-20(26-18)23-8-9-29-19(21)22/h10-13,15,19H,2-9H2,1H3,(H,23,24,26)
InChIKeyCBHQDOJISFAXBL-UHFFFAOYSA-N
XLogP4.47
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 137399128
[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137399594
5-(1-cyclobutylpyrazol-4-yl)-7-cyclohexyl-N-[(2S)-1-(difluoromethoxy)propan-2-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 137398600
N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
N-butyl-7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane
CID 144944367
5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
CID 148972465
5-[7-cyclohexyl-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-pyridin-2-one
CID 137399578
7-cyclohexyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(6,6,6-trifluorohexyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 144943991
4-[5-(4-anilinophenyl)-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446435
4-[2-(butylamino)-5-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 144944146
4-[5-[4-[[4-[2-(azetidin-3-yloxy)ethyl]piperazin-1-yl]methyl]phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 167542056
4-[5-[4-(azepan-4-ylamino)phenyl]-2-(butylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446459

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 142512704) is 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine is CCn1cc(-c2cn(C3CCCCC3)c3nc(NCCOC(F)F)ncc23)cn1.
What is the InChIKey of 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is CBHQDOJISFAXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O/c1-2-27-12-14(10-25-27)17-13-28(15-6-4-3-5-7-15)18-16(17)11-24-20(26-18)23-8-9-29-19(21)22/h10-13,15,19H,2-9H2,1H3,(H,23,24,26).
What are the key properties of 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine?
7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 404.47 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-N-[2-(difluoromethoxy)ethyl]-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 142512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).