N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C14H14ClN5 — CID 65027355

IUPACN-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCC(Cl)c3ccccc3)ncnc21
InChIInChI=1S/C14H14ClN5/c1-20-14-11(7-19-20)13(17-9-18-14)16-8-12(15)10-5-3-2-4-6-10/h2-7,9,12H,8H2,1H3,(H,16,17,18)
InChIKeyGQCFESWUDCKCOQ-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.76
Rot. Bonds4

About N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 65027355) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID65027355
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC NameN-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCC(Cl)c3ccccc3)ncnc21
InChIInChI=1S/C14H14ClN5/c1-20-14-11(7-19-20)13(17-9-18-14)16-8-12(15)10-5-3-2-4-6-10/h2-7,9,12H,8H2,1H3,(H,16,17,18)
InChIKeyGQCFESWUDCKCOQ-UHFFFAOYSA-N
XLogP2.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 79099379
(1R)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006236
(1S)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006229
1-(4-tert-butylphenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 111421559
(1R)-N,N-dimethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-thiophen-3-ylethane-1,2-diamine
CID 34004018
1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentan-2-ol
CID 111118297
3-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 81065375
1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 171705345
2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
CID 4975424
1-methyl-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 25316013
1-methyl-N-[2-(1,3-thiazol-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 104576315
1-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 42886101

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 65027355) is N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCC(Cl)c3ccccc3)ncnc21.
What is the InChIKey of N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GQCFESWUDCKCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c1-20-14-11(7-19-20)13(17-9-18-14)16-8-12(15)10-5-3-2-4-6-10/h2-7,9,12H,8H2,1H3,(H,16,17,18).
What are the key properties of N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 287.75 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-phenylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 65027355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).