1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C21H25ClN8O — CID 24986950

IUPAC1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2c1CCC2
InChIInChI=1S/C21H25ClN8O/c22-19-25-17-5-3-4-16(17)18(26-19)30-20(23)27-21(28-30)24-14-6-8-15(9-7-14)31-13-12-29-10-1-2-11-29/h6-9H,1-5,10-13H2,(H3,23,24,27,28)
InChIKeyLPUAAVQTCZIOFN-UHFFFAOYSA-N
MW440.94 g/mol
LogP3.00
Rot. Bonds7

About 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24986950) has the molecular formula C21H25ClN8O and a molecular weight of 440.94 g/mol. Its IUPAC name is 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24986950
Molecular FormulaC21H25ClN8O
Molecular Weight440.94 g/mol
Exact Mass440.18
IUPAC Name1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2c1CCC2
InChIInChI=1S/C21H25ClN8O/c22-19-25-17-5-3-4-16(17)18(26-19)30-20(23)27-21(28-30)24-14-6-8-15(9-7-14)31-13-12-29-10-1-2-11-29/h6-9H,1-5,10-13H2,(H3,23,24,27,28)
InChIKeyLPUAAVQTCZIOFN-UHFFFAOYSA-N
XLogP3.00
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24986950) is 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2c1CCC2.
What is the InChIKey of 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is LPUAAVQTCZIOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8O/c22-19-25-17-5-3-4-16(17)18(26-19)30-20(23)27-21(28-30)24-14-6-8-15(9-7-14)31-13-12-29-10-1-2-11-29/h6-9H,1-5,10-13H2,(H3,23,24,27,28).
What are the key properties of 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 440.94 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24986950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).