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

C20H22F3N5 — CID 162571015

IUPACN-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)ccc1F
InChIInChI=1S/C20H22F3N5/c1-13-10-14(2-3-17(13)21)20(22,23)11-28-8-5-15(6-9-28)27-19-16-4-7-24-18(16)25-12-26-19/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H2,24,25,26,27)
InChIKeyCMFYWUJTLKAHNV-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.07
Rot. Bonds5

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

N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162571015) has the molecular formula C20H22F3N5 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID162571015
Molecular FormulaC20H22F3N5
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC NameN-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)ccc1F
InChIInChI=1S/C20H22F3N5/c1-13-10-14(2-3-17(13)21)20(22,23)11-28-8-5-15(6-9-28)27-19-16-4-7-24-18(16)25-12-26-19/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H2,24,25,26,27)
InChIKeyCMFYWUJTLKAHNV-UHFFFAOYSA-N
XLogP4.07
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2,2-difluoro-2-[6-[(methylidene-λ3-iodanyl)methyl]-3-pyridinyl]ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162575237
N-[1-(2-methylpropyl)piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 136522620
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623
N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 11959515
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
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
6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
CID 118916016
N-[1-[1-(azetidin-3-ylmethyl)azetidin-3-yl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175136150
N-[1-[2,2-difluoro-2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[4,5-c]pyridin-4-amine
CID 69328804
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
N-[(3R,5S)-5-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118115879
N-[3,3-difluoro-1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134215403

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 162571015) is N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ccc34)CC2)ccc1F.
What is the InChIKey of N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CMFYWUJTLKAHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5/c1-13-10-14(2-3-17(13)21)20(22,23)11-28-8-5-15(6-9-28)27-19-16-4-7-24-18(16)25-12-26-19/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H2,24,25,26,27).
What are the key properties of N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 389.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,2-difluoro-2-(4-fluoro-3-methylphenyl)ethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162571015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).