N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C17H23N7O — CID 56899275

IUPACN-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCCNC(=O)N1CCc2ncnc(NCCc3cnccn3)c2CC1
InChIInChI=1S/C17H23N7O/c1-2-19-17(25)24-9-4-14-15(5-10-24)22-12-23-16(14)21-6-3-13-11-18-7-8-20-13/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,25)(H,21,22,23)
InChIKeyOYYVCYIDGFYVHS-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.05
Rot. Bonds5

About N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 56899275) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID56899275
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC NameN-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCCNC(=O)N1CCc2ncnc(NCCc3cnccn3)c2CC1
InChIInChI=1S/C17H23N7O/c1-2-19-17(25)24-9-4-14-15(5-10-24)22-12-23-16(14)21-6-3-13-11-18-7-8-20-13/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,25)(H,21,22,23)
InChIKeyOYYVCYIDGFYVHS-UHFFFAOYSA-N
XLogP1.05
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide with MolForge

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Related Compounds

1-[4-(2-pyrazin-2-ylethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70709785
2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 70755141
[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 56917422
(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381269
[4-[2-(2-amino-1,3-thiazol-4-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone
CID 56865157
[4-(2-piperidin-1-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 56868340
1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 70764881
1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 95873515
1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56903682
[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone
CID 56899787
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381400
1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one
CID 115685896

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 56899275) is N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is CCNC(=O)N1CCc2ncnc(NCCc3cnccn3)c2CC1.
What is the InChIKey of N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is OYYVCYIDGFYVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-2-19-17(25)24-9-4-14-15(5-10-24)22-12-23-16(14)21-6-3-13-11-18-7-8-20-13/h7-8,11-12H,2-6,9-10H2,1H3,(H,19,25)(H,21,22,23).
What are the key properties of N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 56899275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).