N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine

C22H22ClN5 — CID 17017350

IUPACN-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1-n1ncc2c(N(Cc3ccccc3)C(C)C)ncnc21
InChIInChI=1S/C22H22ClN5/c1-15(2)27(13-17-7-5-4-6-8-17)21-19-12-26-28(22(19)25-14-24-21)20-10-9-18(23)11-16(20)3/h4-12,14-15H,13H2,1-3H3
InChIKeyBFOMCLZPNDKQPJ-UHFFFAOYSA-N
MW391.91 g/mol
LogP5.19
Rot. Bonds5

About N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine

N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 17017350) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID17017350
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC NameN-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1-n1ncc2c(N(Cc3ccccc3)C(C)C)ncnc21
InChIInChI=1S/C22H22ClN5/c1-15(2)27(13-17-7-5-4-6-8-17)21-19-12-26-28(22(19)25-14-24-21)20-10-9-18(23)11-16(20)3/h4-12,14-15H,13H2,1-3H3
InChIKeyBFOMCLZPNDKQPJ-UHFFFAOYSA-N
XLogP5.19
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine (CID 17017350) is N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine is Cc1cc(Cl)ccc1-n1ncc2c(N(Cc3ccccc3)C(C)C)ncnc21.
What is the InChIKey of N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is BFOMCLZPNDKQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5/c1-15(2)27(13-17-7-5-4-6-8-17)21-19-12-26-28(22(19)25-14-24-21)20-10-9-18(23)11-16(20)3/h4-12,14-15H,13H2,1-3H3.
What are the key properties of N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine?
N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 391.91 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-chloro-2-methylphenyl)-N-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17017350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).