1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide

C25H25N5O2 — CID 118240305

IUPAC1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
SMILESCc1cn2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)OCCCC2
InChIInChI=1S/C25H25N5O2/c1-16-15-30-19(11-7-12-20(30)23(26)31)21(16)24-28-18-10-5-6-13-32-22(18)25(29-24)27-14-17-8-3-2-4-9-17/h2-4,7-9,11-12,15H,5-6,10,13-14H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyNWZMMOCNPSRZPJ-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide

1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide (PubChem CID 118240305) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
PubChem CID118240305
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
SMILESCc1cn2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)OCCCC2
InChIInChI=1S/C25H25N5O2/c1-16-15-30-19(11-7-12-20(30)23(26)31)21(16)24-28-18-10-5-6-13-32-22(18)25(29-24)27-14-17-8-3-2-4-9-17/h2-4,7-9,11-12,15H,5-6,10,13-14H2,1H3,(H2,26,31)(H,27,28,29)
InChIKeyNWZMMOCNPSRZPJ-UHFFFAOYSA-N
XLogP4.13
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide with MolForge

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Related Compounds

1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 122685302
1-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 118239918
[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205628
[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205743
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]triazolo[1,5-a]pyridine-7-carboxamide
CID 118239817
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
3-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 118240806
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205158
3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide
CID 175061589
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239970

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide (CID 118240305) is 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide is Cc1cn2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)OCCCC2.
What is the InChIKey of 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide?
The InChIKey is NWZMMOCNPSRZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-16-15-30-19(11-7-12-20(30)23(26)31)21(16)24-28-18-10-5-6-13-32-22(18)25(29-24)27-14-17-8-3-2-4-9-17/h2-4,7-9,11-12,15H,5-6,10,13-14H2,1H3,(H2,26,31)(H,27,28,29).
What are the key properties of 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide?
1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide is sourced from PubChem (CID 118240305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).