N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

C18H27N7O — CID 56914545

IUPACN-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCOCCNc1nc2c(c(N3CCn4nc(C)cc4C3)n1)CCNCC2
InChIInChI=1S/C18H27N7O/c1-13-11-14-12-24(8-9-25(14)23-13)17-15-3-5-19-6-4-16(15)21-18(22-17)20-7-10-26-2/h11,19H,3-10,12H2,1-2H3,(H,20,21,22)
InChIKeyNETZCKGJVKMEST-UHFFFAOYSA-N
MW357.46 g/mol
LogP0.75
Rot. Bonds5

About N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (PubChem CID 56914545) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
PubChem CID56914545
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCOCCNc1nc2c(c(N3CCn4nc(C)cc4C3)n1)CCNCC2
InChIInChI=1S/C18H27N7O/c1-13-11-14-12-24(8-9-25(14)23-13)17-15-3-5-19-6-4-16(15)21-18(22-17)20-7-10-26-2/h11,19H,3-10,12H2,1-2H3,(H,20,21,22)
InChIKeyNETZCKGJVKMEST-UHFFFAOYSA-N
XLogP0.75
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The IUPAC name of N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (CID 56914545) is N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is COCCNc1nc2c(c(N3CCn4nc(C)cc4C3)n1)CCNCC2.
What is the InChIKey of N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The InChIKey is NETZCKGJVKMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-13-11-14-12-24(8-9-25(14)23-13)17-15-3-5-19-6-4-16(15)21-18(22-17)20-7-10-26-2/h11,19H,3-10,12H2,1-2H3,(H,20,21,22).
What are the key properties of N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine has a molecular weight of 357.46 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 56914545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).