N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H18ClN5 — CID 3256374

IUPACN-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN5/c1-3-11(2)21-15-14-8-20-22(16(14)19-10-18-15)9-12-4-6-13(17)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyBHIJZTRBCQZDRH-UHFFFAOYSA-N
MW315.81 g/mol
LogP3.74
Rot. Bonds5

About N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 3256374) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID3256374
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC NameN-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN5/c1-3-11(2)21-15-14-8-20-22(16(14)19-10-18-15)9-12-4-6-13(17)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyBHIJZTRBCQZDRH-UHFFFAOYSA-N
XLogP3.74
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 3256374) is N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BHIJZTRBCQZDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5/c1-3-11(2)21-15-14-8-20-22(16(14)19-10-18-15)9-12-4-6-13(17)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,18,19,21).
What are the key properties of N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 315.81 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 3256374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).