[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride

C16H24Cl2N6O — CID 154885057

IUPAC[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(NC3CC3)n1)CCN(C(=O)C1C=CCN1)CC2
InChIInChI=1S/C16H22N6O.2ClH/c17-16-20-12-6-9-22(15(23)13-2-1-7-18-13)8-5-11(12)14(21-16)19-10-3-4-10;;/h1-2,10,13,18H,3-9H2,(H3,17,19,20,21);2*1H
InChIKeyGRRXWJUVRFGPOI-UHFFFAOYSA-N
MW387.32 g/mol
LogP0.93
Rot. Bonds3

About [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride

[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride (PubChem CID 154885057) has the molecular formula C16H24Cl2N6O and a molecular weight of 387.32 g/mol. Its IUPAC name is [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride
PubChem CID154885057
Molecular FormulaC16H24Cl2N6O
Molecular Weight387.32 g/mol
Exact Mass386.14
IUPAC Name[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride
SMILESCl.Cl.Nc1nc2c(c(NC3CC3)n1)CCN(C(=O)C1C=CCN1)CC2
InChIInChI=1S/C16H22N6O.2ClH/c17-16-20-12-6-9-22(15(23)13-2-1-7-18-13)8-5-11(12)14(21-16)19-10-3-4-10;;/h1-2,10,13,18H,3-9H2,(H3,17,19,20,21);2*1H
InChIKeyGRRXWJUVRFGPOI-UHFFFAOYSA-N
XLogP0.93
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride?
The IUPAC name of [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride (CID 154885057) is [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride?
The canonical SMILES for [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride is Cl.Cl.Nc1nc2c(c(NC3CC3)n1)CCN(C(=O)C1C=CCN1)CC2.
What is the InChIKey of [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride?
The InChIKey is GRRXWJUVRFGPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.2ClH/c17-16-20-12-6-9-22(15(23)13-2-1-7-18-13)8-5-11(12)14(21-16)19-10-3-4-10;;/h1-2,10,13,18H,3-9H2,(H3,17,19,20,21);2*1H.
What are the key properties of [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride?
[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride has a molecular weight of 387.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride is sourced from PubChem (CID 154885057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).