(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C17H22N4O2 — CID 97413499

IUPAC(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1ccoc1C(=O)N1CCc2ncnc(NC(C)C)c2CC1
InChIInChI=1S/C17H22N4O2/c1-11(2)20-16-13-4-7-21(8-5-14(13)18-10-19-16)17(22)15-12(3)6-9-23-15/h6,9-11H,4-5,7-8H2,1-3H3,(H,18,19,20)
InChIKeyJJKZPTCJWVIIBV-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.44
Rot. Bonds3

About (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 97413499) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID97413499
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1ccoc1C(=O)N1CCc2ncnc(NC(C)C)c2CC1
InChIInChI=1S/C17H22N4O2/c1-11(2)20-16-13-4-7-21(8-5-14(13)18-10-19-16)17(22)15-12(3)6-9-23-15/h6,9-11H,4-5,7-8H2,1-3H3,(H,18,19,20)
InChIKeyJJKZPTCJWVIIBV-UHFFFAOYSA-N
XLogP2.44
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56884367
2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
CID 97410102
(3-methylfuran-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304339
7-(cyclopropylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155855098
[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
CID 97404919
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
CID 131684759
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63337657
2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-3-methylbutanamide
CID 103850263
(1,1-dioxo-1,4-thiazepan-4-yl)-(3-methylfuran-2-yl)methanone
CID 138992019
methyl 2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoate
CID 62831506
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile
CID 97404910

Frequently Asked Questions

What is the IUPAC name of (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 97413499) is (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is Cc1ccoc1C(=O)N1CCc2ncnc(NC(C)C)c2CC1.
What is the InChIKey of (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is JJKZPTCJWVIIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(2)20-16-13-4-7-21(8-5-14(13)18-10-19-16)17(22)15-12(3)6-9-23-15/h6,9-11H,4-5,7-8H2,1-3H3,(H,18,19,20).
What are the key properties of (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 314.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 97413499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).