4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C16H22ClN7 — CID 118390103

IUPAC4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4CNCC4C3)n2)cn1
InChIInChI=1S/C16H22ClN7/c1-24-9-13(7-20-24)22-16-19-8-14(17)15(23-16)21-12-3-2-10-5-18-6-11(10)4-12/h7-12,18H,2-6H2,1H3,(H2,19,21,22,23)
InChIKeyAAIBONISWIQQJE-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.41
Rot. Bonds4

About 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118390103) has the molecular formula C16H22ClN7 and a molecular weight of 347.85 g/mol. Its IUPAC name is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID118390103
Molecular FormulaC16H22ClN7
Molecular Weight347.85 g/mol
Exact Mass347.16
IUPAC Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NC3CCC4CNCC4C3)n2)cn1
InChIInChI=1S/C16H22ClN7/c1-24-9-13(7-20-24)22-16-19-8-14(17)15(23-16)21-12-3-2-10-5-18-6-11(10)4-12/h7-12,18H,2-6H2,1H3,(H2,19,21,22,23)
InChIKeyAAIBONISWIQQJE-UHFFFAOYSA-N
XLogP2.41
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118390103) is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(Cl)c(NC3CCC4CNCC4C3)n2)cn1.
What is the InChIKey of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is AAIBONISWIQQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN7/c1-24-9-13(7-20-24)22-16-19-8-14(17)15(23-16)21-12-3-2-10-5-18-6-11(10)4-12/h7-12,18H,2-6H2,1H3,(H2,19,21,22,23).
What are the key properties of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 347.85 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-5-chloro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118390103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).