N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H23F2N5 — CID 134215403

IUPACN-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CCN2CCC(Nc3ncnc4[nH]ccc34)C(F)(F)C2)cc1
InChIInChI=1S/C20H23F2N5/c1-14-2-4-15(5-3-14)7-10-27-11-8-17(20(21,22)12-27)26-19-16-6-9-23-18(16)24-13-25-19/h2-6,9,13,17H,7-8,10-12H2,1H3,(H2,23,24,25,26)
InChIKeyHRGGOBNRDRQEHX-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.63
Rot. Bonds5

About N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134215403) has the molecular formula C20H23F2N5 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134215403
Molecular FormulaC20H23F2N5
Molecular Weight371.44 g/mol
Exact Mass371.19
IUPAC NameN-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CCN2CCC(Nc3ncnc4[nH]ccc34)C(F)(F)C2)cc1
InChIInChI=1S/C20H23F2N5/c1-14-2-4-15(5-3-14)7-10-27-11-8-17(20(21,22)12-27)26-19-16-6-9-23-18(16)24-13-25-19/h2-6,9,13,17H,7-8,10-12H2,1H3,(H2,23,24,25,26)
InChIKeyHRGGOBNRDRQEHX-UHFFFAOYSA-N
XLogP3.63
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 122445184
N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 122445200
N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 134215405
N-(3,3-difluoropiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 145134213
N-[1-(2-methylpropyl)piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 136522620
3,3-difluoro-N-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-amine
CID 122445265
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623
N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155773580
3,3-dimethyl-1-[2-(4-methylphenyl)ethyl]piperidin-4-amine;hydrochloride
CID 120776449
N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162571015
N-benzyl-3,3-difluoro-N-methyl-1-[2-(4-methylphenyl)ethyl]piperidin-4-amine
CID 134215408
N-(2-fluorocyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126857850

Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 134215403) is N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(CCN2CCC(Nc3ncnc4[nH]ccc34)C(F)(F)C2)cc1.
What is the InChIKey of N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HRGGOBNRDRQEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5/c1-14-2-4-15(5-3-14)7-10-27-11-8-17(20(21,22)12-27)26-19-16-6-9-23-18(16)24-13-25-19/h2-6,9,13,17H,7-8,10-12H2,1H3,(H2,23,24,25,26).
What are the key properties of N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 371.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134215403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).