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

C25H25N5O2 — CID 118239647

IUPAC3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
SMILESCc1[nH]c2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCOCC2
InChIInChI=1S/C25H25N5O2/c1-15-21(18-8-5-9-19(23(26)31)22(18)28-15)25-29-20-11-13-32-12-10-17(20)24(30-25)27-14-16-6-3-2-4-7-16/h2-9,28H,10-14H2,1H3,(H2,26,31)(H,27,29,30)
InChIKeyOGMLLNXTLGJCTP-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.76
Rot. Bonds5

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

3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide (PubChem CID 118239647) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
PubChem CID118239647
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
SMILESCc1[nH]c2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCOCC2
InChIInChI=1S/C25H25N5O2/c1-15-21(18-8-5-9-19(23(26)31)22(18)28-15)25-29-20-11-13-32-12-10-17(20)24(30-25)27-14-16-6-3-2-4-7-16/h2-9,28H,10-14H2,1H3,(H2,26,31)(H,27,29,30)
InChIKeyOGMLLNXTLGJCTP-UHFFFAOYSA-N
XLogP3.76
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

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)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239970
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
[3-[[[2-(7-carbamoyl-2-methyl-1H-indol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205322
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205492
[3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methyl-1H-indol-7-yl]boronic acid
CID 145205629
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239690
3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239739
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide (CID 118239647) is 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide is Cc1[nH]c2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCOCC2.
What is the InChIKey of 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide?
The InChIKey is OGMLLNXTLGJCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-15-21(18-8-5-9-19(23(26)31)22(18)28-15)25-29-20-11-13-32-12-10-17(20)24(30-25)27-14-16-6-3-2-4-7-16/h2-9,28H,10-14H2,1H3,(H2,26,31)(H,27,29,30).
What are the key properties of 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide?
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 118239647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).