3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide

C26H27FN6O — CID 118239739

IUPAC3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide
SMILESCc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2cccc(F)c2)c2c(n1)N(C)CCCC2
InChIInChI=1S/C26H27FN6O/c1-15-21(18-10-6-11-19(23(28)34)22(18)30-15)25-31-24(29-14-16-7-5-8-17(27)13-16)20-9-3-4-12-33(2)26(20)32-25/h5-8,10-11,13,30H,3-4,9,12,14H2,1-2H3,(H2,28,34)(H,29,31,32)
InChIKeyPNNKAESAKXGEFA-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.56
Rot. Bonds5

About 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide

3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide (PubChem CID 118239739) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide
PubChem CID118239739
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide
SMILESCc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2cccc(F)c2)c2c(n1)N(C)CCCC2
InChIInChI=1S/C26H27FN6O/c1-15-21(18-10-6-11-19(23(28)34)22(18)30-15)25-31-24(29-14-16-7-5-8-17(27)13-16)20-9-3-4-12-33(2)26(20)32-25/h5-8,10-11,13,30H,3-4,9,12,14H2,1-2H3,(H2,28,34)(H,29,31,32)
InChIKeyPNNKAESAKXGEFA-UHFFFAOYSA-N
XLogP4.56
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide with MolForge

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Related Compounds

[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)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118240712
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118240080
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
[6-(benzylamino)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)pyrimidin-4-yl]boronic acid
CID 145205492
3-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 118240215
[2-(4-carbamoyl-2-methylisoindol-1-yl)-4-[(3-fluorophenyl)methylamino]pyrimidin-5-yl]boronic acid
CID 145205343
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205117
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685291
[3-[[[8-(2-aminoethoxy)-2-(7-carbamoyl-2-methyl-1H-indol-3-yl)quinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205198
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide?
The IUPAC name of 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) is 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide is Cc1[nH]c2c(C(N)=O)cccc2c1-c1nc(NCc2cccc(F)c2)c2c(n1)N(C)CCCC2.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide?
The InChIKey is PNNKAESAKXGEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-15-21(18-10-6-11-19(23(28)34)22(18)30-15)25-31-24(29-14-16-7-5-8-17(27)13-16)20-9-3-4-12-33(2)26(20)32-25/h5-8,10-11,13,30H,3-4,9,12,14H2,1-2H3,(H2,28,34)(H,29,31,32).
What are the key properties of 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide?
3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide is sourced from PubChem (CID 118239739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).