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

C25H25N5O2 — CID 118239501

IUPACN-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
SMILESCc1cc2cccc(C(=O)Nc3nc4c(c(NCc5ccccc5)n3)CCCOC4)n2c1
InChIInChI=1S/C25H25N5O2/c1-17-13-19-9-5-11-22(30(19)15-17)24(31)29-25-27-21-16-32-12-6-10-20(21)23(28-25)26-14-18-7-3-2-4-8-18/h2-5,7-9,11,13,15H,6,10,12,14,16H2,1H3,(H2,26,27,28,29,31)
InChIKeyVTWPOTLKWZYGPV-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.36
Rot. Bonds5

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

N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide (PubChem CID 118239501) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
PubChem CID118239501
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
SMILESCc1cc2cccc(C(=O)Nc3nc4c(c(NCc5ccccc5)n3)CCCOC4)n2c1
InChIInChI=1S/C25H25N5O2/c1-17-13-19-9-5-11-22(30(19)15-17)24(31)29-25-27-21-16-32-12-6-10-20(21)23(28-25)26-14-18-7-3-2-4-8-18/h2-5,7-9,11,13,15H,6,10,12,14,16H2,1H3,(H2,26,27,28,29,31)
InChIKeyVTWPOTLKWZYGPV-UHFFFAOYSA-N
XLogP4.36
TPSA80.55 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 ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide
CID 118239949
N-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2-benzofuran-4-carboxamide
CID 118240443
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
[3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206208
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 118240305
1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 122685302
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240345
N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
CID 118239969
N-[1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindol-4-yl]propanamide
CID 155510447
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide
CID 155547513
(6R)-2,4-bis(benzylamino)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 92856144

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide?
The IUPAC name of N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide (CID 118239501) is N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide is Cc1cc2cccc(C(=O)Nc3nc4c(c(NCc5ccccc5)n3)CCCOC4)n2c1.
What is the InChIKey of N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide?
The InChIKey is VTWPOTLKWZYGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-13-19-9-5-11-22(30(19)15-17)24(31)29-25-27-21-16-32-12-6-10-20(21)23(28-25)26-14-18-7-3-2-4-8-18/h2-5,7-9,11,13,15H,6,10,12,14,16H2,1H3,(H2,26,27,28,29,31).
What are the key properties of N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide?
N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide is sourced from PubChem (CID 118239501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).