6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine

C21H24N8O — CID 171851741

IUPAC6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1cccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ncn(C(C)C)c3n2)c1
InChIInChI=1S/C21H24N8O/c1-12(2)29-11-22-18-19(24-17-10-16(27-28-17)13-7-8-13)25-21(26-20(18)29)23-14-5-4-6-15(9-14)30-3/h4-6,9-13H,7-8H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyUQHGPFMBBLWOKL-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.50
Rot. Bonds7

About 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine

6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine (PubChem CID 171851741) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
PubChem CID171851741
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1cccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ncn(C(C)C)c3n2)c1
InChIInChI=1S/C21H24N8O/c1-12(2)29-11-22-18-19(24-17-10-16(27-28-17)13-7-8-13)25-21(26-20(18)29)23-14-5-4-6-15(9-14)30-3/h4-6,9-13H,7-8H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyUQHGPFMBBLWOKL-UHFFFAOYSA-N
XLogP4.50
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 171851734
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117082482
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10297399
2-N-(3-aminophenyl)-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 11501911
5-bromo-2-N-(3-chlorophenyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 59757961
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 59757934
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 59757802
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117083225
N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
CID 10647526

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine (CID 171851741) is 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine is COc1cccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ncn(C(C)C)c3n2)c1.
What is the InChIKey of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is UQHGPFMBBLWOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-12(2)29-11-22-18-19(24-17-10-16(27-28-17)13-7-8-13)25-21(26-20(18)29)23-14-5-4-6-15(9-14)30-3/h4-6,9-13H,7-8H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine?
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 404.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(3-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 171851741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).