[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone

C18H23N7O — CID 56899812

IUPAC[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCc3nc(N)nc(N4CC=CCC4)c3CC2)cn1
InChIInChI=1S/C18H23N7O/c1-23-12-13(11-20-23)17(26)25-9-5-14-15(6-10-25)21-18(19)22-16(14)24-7-3-2-4-8-24/h2-3,11-12H,4-10H2,1H3,(H2,19,21,22)
InChIKeyDYWMQKZQJWPRFZ-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.80
Rot. Bonds2

About [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone

[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 56899812) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID56899812
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCc3nc(N)nc(N4CC=CCC4)c3CC2)cn1
InChIInChI=1S/C18H23N7O/c1-23-12-13(11-20-23)17(26)25-9-5-14-15(6-10-25)21-18(19)22-16(14)24-7-3-2-4-8-24/h2-3,11-12H,4-10H2,1H3,(H2,19,21,22)
InChIKeyDYWMQKZQJWPRFZ-UHFFFAOYSA-N
XLogP0.80
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone (CID 56899812) is [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCc3nc(N)nc(N4CC=CCC4)c3CC2)cn1.
What is the InChIKey of [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is DYWMQKZQJWPRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-23-12-13(11-20-23)17(26)25-9-5-14-15(6-10-25)21-18(19)22-16(14)24-7-3-2-4-8-24/h2-3,11-12H,4-10H2,1H3,(H2,19,21,22).
What are the key properties of [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone?
[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 353.43 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 56899812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).