N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C19H21F2N5O — CID 11501645

IUPACN-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1
InChIInChI=1S/C19H21F2N5O/c1-12-2-4-13(5-3-12)19(20,21)10-27-15-7-6-14(8-15)25-17-16-9-24-26-18(16)23-11-22-17/h2-5,9,11,14-15H,6-8,10H2,1H3,(H2,22,23,24,25,26)/t14-,15-/m0/s1
InChIKeySRUXBVUZGHJRHN-GJZGRUSLSA-N
MW373.41 g/mol
LogP3.80
Rot. Bonds6

About N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11501645) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11501645
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC NameN-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1
InChIInChI=1S/C19H21F2N5O/c1-12-2-4-13(5-3-12)19(20,21)10-27-15-7-6-14(8-15)25-17-16-9-24-26-18(16)23-11-22-17/h2-5,9,11,14-15H,6-8,10H2,1H3,(H2,22,23,24,25,26)/t14-,15-/m0/s1
InChIKeySRUXBVUZGHJRHN-GJZGRUSLSA-N
XLogP3.80
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11501645) is N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is Cc1ccc(C(F)(F)CO[C@H]2CC[C@H](Nc3ncnc4[nH]ncc34)C2)cc1.
What is the InChIKey of N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is SRUXBVUZGHJRHN-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H21F2N5O/c1-12-2-4-13(5-3-12)19(20,21)10-27-15-7-6-14(8-15)25-17-16-9-24-26-18(16)23-11-22-17/h2-5,9,11,14-15H,6-8,10H2,1H3,(H2,22,23,24,25,26)/t14-,15-/m0/s1.
What are the key properties of N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 373.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11501645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).