2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C18H27N7 — CID 145391991

IUPAC2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N(C)C2CC3CCCC(C2)N3)n1
InChIInChI=1S/C18H27N7/c1-11-7-16(21-17-8-12(2)23-24-17)22-18(19-11)25(3)15-9-13-5-4-6-14(10-15)20-13/h7-8,13-15,20H,4-6,9-10H2,1-3H3,(H2,19,21,22,23,24)
InChIKeyKPTJPCHMHFJHTK-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.67
Rot. Bonds4

About 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 145391991) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID145391991
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N(C)C2CC3CCCC(C2)N3)n1
InChIInChI=1S/C18H27N7/c1-11-7-16(21-17-8-12(2)23-24-17)22-18(19-11)25(3)15-9-13-5-4-6-14(10-15)20-13/h7-8,13-15,20H,4-6,9-10H2,1-3H3,(H2,19,21,22,23,24)
InChIKeyKPTJPCHMHFJHTK-UHFFFAOYSA-N
XLogP2.67
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 145391991) is 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2cc(C)[nH]n2)nc(N(C)C2CC3CCCC(C2)N3)n1.
What is the InChIKey of 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is KPTJPCHMHFJHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-11-7-16(21-17-8-12(2)23-24-17)22-18(19-11)25(3)15-9-13-5-4-6-14(10-15)20-13/h7-8,13-15,20H,4-6,9-10H2,1-3H3,(H2,19,21,22,23,24).
What are the key properties of 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 341.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(9-azabicyclo[3.3.1]nonan-3-yl)-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 145391991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).