2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

C17H18ClN7 — CID 56907557

IUPAC2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(C(C)Nc2nc(-c3ccc(Cl)cc3)nc3c2CNC3)n[nH]1
InChIInChI=1S/C17H18ClN7/c1-9(15-21-10(2)24-25-15)20-17-13-7-19-8-14(13)22-16(23-17)11-3-5-12(18)6-4-11/h3-6,9,19H,7-8H2,1-2H3,(H,20,22,23)(H,21,24,25)
InChIKeyZGROBXVNFIOXFJ-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 56907557) has the molecular formula C17H18ClN7 and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID56907557
Molecular FormulaC17H18ClN7
Molecular Weight355.83 g/mol
Exact Mass355.13
IUPAC Name2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(C(C)Nc2nc(-c3ccc(Cl)cc3)nc3c2CNC3)n[nH]1
InChIInChI=1S/C17H18ClN7/c1-9(15-21-10(2)24-25-15)20-17-13-7-19-8-14(13)22-16(23-17)11-3-5-12(18)6-4-11/h3-6,9,19H,7-8H2,1-2H3,(H,20,22,23)(H,21,24,25)
InChIKeyZGROBXVNFIOXFJ-UHFFFAOYSA-N
XLogP3.00
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56882046
2-(4-chlorophenyl)-4-cyclopropyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739651
1,3-dimethyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95861358
2-(ethoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56896361
N-[(1R)-1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 95720129
N-(4-chlorophenyl)-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101502
2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740114
4-cyclopropyl-2-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739566
2-(4-chlorophenyl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62192291
1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
CID 126428867
2-(3-bromo-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740177
N-[1-(2-propoxyphenyl)ethyl]-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 56912034

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 56907557) is 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is Cc1nc(C(C)Nc2nc(-c3ccc(Cl)cc3)nc3c2CNC3)n[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZGROBXVNFIOXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7/c1-9(15-21-10(2)24-25-15)20-17-13-7-19-8-14(13)22-16(23-17)11-3-5-12(18)6-4-11/h3-6,9,19H,7-8H2,1-2H3,(H,20,22,23)(H,21,24,25).
What are the key properties of 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 355.83 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56907557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).