trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine

C19H22F2N6 — CID 11516267

IUPACtrans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine
SMILESCc1ccc(C(F)(F)CN[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1
InChIInChI=1S/C19H22F2N6/c1-12-2-4-13(5-3-12)19(20,21)10-22-14-6-7-15(8-14)26-17-16-9-25-27-18(16)24-11-23-17/h2-5,9,11,14-15,22H,6-8,10H2,1H3,(H2,23,24,25,26,27)/t14-,15-/m0/s1
InChIKeyDDLQCIRIFMAWMR-GJZGRUSLSA-N
MW372.42 g/mol
LogP3.38
Rot. Bonds6

About trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine

trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine (PubChem CID 11516267) has the molecular formula C19H22F2N6 and a molecular weight of 372.42 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine
PubChem CID11516267
Molecular FormulaC19H22F2N6
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Nametrans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine
SMILESCc1ccc(C(F)(F)CN[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1
InChIInChI=1S/C19H22F2N6/c1-12-2-4-13(5-3-12)19(20,21)10-22-14-6-7-15(8-14)26-17-16-9-25-27-18(16)24-11-23-17/h2-5,9,11,14-15,22H,6-8,10H2,1H3,(H2,23,24,25,26,27)/t14-,15-/m0/s1
InChIKeyDDLQCIRIFMAWMR-GJZGRUSLSA-N
XLogP3.38
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine (CID 11516267) is trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine is Cc1ccc(C(F)(F)CN[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.
What is the InChIKey of trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine?
The InChIKey is DDLQCIRIFMAWMR-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H22F2N6/c1-12-2-4-13(5-3-12)19(20,21)10-22-14-6-7-15(8-14)26-17-16-9-25-27-18(16)24-11-23-17/h2-5,9,11,14-15,22H,6-8,10H2,1H3,(H2,23,24,25,26,27)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine?
trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine has a molecular weight of 372.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1-N-[2,2-difluoro-2-(4-methylphenyl)ethyl]-3-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 11516267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).