1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

C19H21N5O2 — CID 56909211

IUPAC1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(c2ncnc3c2CCN(C(=O)c2ccco2)CC3)C1
InChIInChI=1S/C19H21N5O2/c20-11-14-3-1-7-24(12-14)18-15-5-8-23(9-6-16(15)21-13-22-18)19(25)17-4-2-10-26-17/h2,4,10,13-14H,1,3,5-9,12H2
InChIKeySREKJFAFNNNVEM-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.05
Rot. Bonds2

About 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile (PubChem CID 56909211) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
PubChem CID56909211
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(c2ncnc3c2CCN(C(=O)c2ccco2)CC3)C1
InChIInChI=1S/C19H21N5O2/c20-11-14-3-1-7-24(12-14)18-15-5-8-23(9-6-16(15)21-13-22-18)19(25)17-4-2-10-26-17/h2,4,10,13-14H,1,3,5-9,12H2
InChIKeySREKJFAFNNNVEM-UHFFFAOYSA-N
XLogP2.05
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile with MolForge

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Related Compounds

[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone
CID 95896539
furan-3-yl-[4-[(3R)-3-methoxypiperidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 95894359
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
CID 97381457
[4-(3-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(furan-2-yl)methanone
CID 97462108
[(3R)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95111508
(3-chloropiperidin-1-yl)-(furan-2-yl)methanone
CID 63392823
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
furan-2-yl-[4-(pyrimidin-4-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56916558
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
furan-2-yl-(2-morpholin-4-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 83279074

Frequently Asked Questions

What is the IUPAC name of 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile (CID 56909211) is 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile is N#CC1CCCN(c2ncnc3c2CCN(C(=O)c2ccco2)CC3)C1.
What is the InChIKey of 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile?
The InChIKey is SREKJFAFNNNVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c20-11-14-3-1-7-24(12-14)18-15-5-8-23(9-6-16(15)21-13-22-18)19(25)17-4-2-10-26-17/h2,4,10,13-14H,1,3,5-9,12H2.
What are the key properties of 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile?
1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(furan-2-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 56909211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).