2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide

C24H26N6OS — CID 118239992

IUPAC2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2
InChIInChI=1S/C24H26N6OS/c1-15-13-19-17(21(25)31)9-5-10-20(19)30(15)24-27-22(26-14-16-7-6-12-32-16)18-8-3-4-11-29(2)23(18)28-24/h5-7,9-10,12-13H,3-4,8,11,14H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyAJIHGNNBZJWHHJ-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.27
Rot. Bonds5

About 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide

2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide (PubChem CID 118239992) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide
PubChem CID118239992
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2
InChIInChI=1S/C24H26N6OS/c1-15-13-19-17(21(25)31)9-5-10-20(19)30(15)24-27-22(26-14-16-7-6-12-32-16)18-8-3-4-11-29(2)23(18)28-24/h5-7,9-10,12-13H,3-4,8,11,14H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyAJIHGNNBZJWHHJ-UHFFFAOYSA-N
XLogP4.27
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide?
The IUPAC name of 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide (CID 118239992) is 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide.
What is the SMILES notation for 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide?
The canonical SMILES for 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2.
What is the InChIKey of 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide?
The InChIKey is AJIHGNNBZJWHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-15-13-19-17(21(25)31)9-5-10-20(19)30(15)24-27-22(26-14-16-7-6-12-32-16)18-8-3-4-11-29(2)23(18)28-24/h5-7,9-10,12-13H,3-4,8,11,14H2,1-2H3,(H2,25,31)(H,26,27,28).
What are the key properties of 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide?
2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide is sourced from PubChem (CID 118239992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).