N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide

C21H26N6O — CID 44571413

IUPACN-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide
SMILESCC(C)(C)n1nc(-c2ccc(NC(=O)C3CCCC3)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H26N6O/c1-21(2,3)27-19-16(18(22)23-12-24-19)17(26-27)13-8-10-15(11-9-13)25-20(28)14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H,25,28)(H2,22,23,24)
InChIKeyJHFJTTIYEGPPOW-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.96
Rot. Bonds3

About N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide

N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide (PubChem CID 44571413) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide
PubChem CID44571413
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide
SMILESCC(C)(C)n1nc(-c2ccc(NC(=O)C3CCCC3)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H26N6O/c1-21(2,3)27-19-16(18(22)23-12-24-19)17(26-27)13-8-10-15(11-9-13)25-20(28)14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H,25,28)(H2,22,23,24)
InChIKeyJHFJTTIYEGPPOW-UHFFFAOYSA-N
XLogP3.96
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide (CID 44571413) is N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide is CC(C)(C)n1nc(-c2ccc(NC(=O)C3CCCC3)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide?
The InChIKey is JHFJTTIYEGPPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-21(2,3)27-19-16(18(22)23-12-24-19)17(26-27)13-8-10-15(11-9-13)25-20(28)14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H,25,28)(H2,22,23,24).
What are the key properties of N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide?
N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 44571413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).