[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone

C19H30N6O — CID 56900447

IUPAC[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1nc2c(c(NC3CC3)n1)CCN(C(=O)N1CCN(C)CC1)CC2
InChIInChI=1S/C19H30N6O/c1-3-17-21-16-7-9-24(19(26)25-12-10-23(2)11-13-25)8-6-15(16)18(22-17)20-14-4-5-14/h14H,3-13H2,1-2H3,(H,20,21,22)
InChIKeyWFAQCQDYZITGIP-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.38
Rot. Bonds3

About [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone

[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 56900447) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID56900447
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1nc2c(c(NC3CC3)n1)CCN(C(=O)N1CCN(C)CC1)CC2
InChIInChI=1S/C19H30N6O/c1-3-17-21-16-7-9-24(19(26)25-12-10-23(2)11-13-25)8-6-15(16)18(22-17)20-14-4-5-14/h14H,3-13H2,1-2H3,(H,20,21,22)
InChIKeyWFAQCQDYZITGIP-UHFFFAOYSA-N
XLogP1.38
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone (CID 56900447) is [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone is CCc1nc2c(c(NC3CC3)n1)CCN(C(=O)N1CCN(C)CC1)CC2.
What is the InChIKey of [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WFAQCQDYZITGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O/c1-3-17-21-16-7-9-24(19(26)25-12-10-23(2)11-13-25)8-6-15(16)18(22-17)20-14-4-5-14/h14H,3-13H2,1-2H3,(H,20,21,22).
What are the key properties of [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 358.49 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 56900447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).