2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

C20H22N6 — CID 118731845

IUPAC2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILESc1ccc(CNc2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)cc1
InChIInChI=1S/C20H22N6/c1-2-5-13(6-3-1)12-21-20-22-16-8-4-7-15(16)19(24-20)23-18-11-17(25-26-18)14-9-10-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,21,22,23,24,25,26)
InChIKeyAPPSICVVQOQHSJ-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.92
Rot. Bonds6

About 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 118731845) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
PubChem CID118731845
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILESc1ccc(CNc2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)cc1
InChIInChI=1S/C20H22N6/c1-2-5-13(6-3-1)12-21-20-22-16-8-4-7-15(16)19(24-20)23-18-11-17(25-26-18)14-9-10-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,21,22,23,24,25,26)
InChIKeyAPPSICVVQOQHSJ-UHFFFAOYSA-N
XLogP3.92
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (CID 118731845) is 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is c1ccc(CNc2nc3c(c(Nc4cc(C5CC5)[nH]n4)n2)CCC3)cc1.
What is the InChIKey of 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The InChIKey is APPSICVVQOQHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-2-5-13(6-3-1)12-21-20-22-16-8-4-7-15(16)19(24-20)23-18-11-17(25-26-18)14-9-10-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,21,22,23,24,25,26).
What are the key properties of 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 346.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118731845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).