(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone

C23H22N6O — CID 134805534

IUPAC(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone
SMILESCn1c(C(=O)N2CCNc3cnc(Nc4ccccc4)nc3C2)cc2ccccc21
InChIInChI=1S/C23H22N6O/c1-28-20-10-6-5-7-16(20)13-21(28)22(30)29-12-11-24-18-14-25-23(27-19(18)15-29)26-17-8-3-2-4-9-17/h2-10,13-14,24H,11-12,15H2,1H3,(H,25,26,27)
InChIKeyFGFQZUPCXAABNR-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.78
Rot. Bonds3

About (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone

(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone (PubChem CID 134805534) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone.

Molecular Properties

Compound Name(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone
PubChem CID134805534
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone
SMILESCn1c(C(=O)N2CCNc3cnc(Nc4ccccc4)nc3C2)cc2ccccc21
InChIInChI=1S/C23H22N6O/c1-28-20-10-6-5-7-16(20)13-21(28)22(30)29-12-11-24-18-14-25-23(27-19(18)15-29)26-17-8-3-2-4-9-17/h2-10,13-14,24H,11-12,15H2,1H3,(H,25,26,27)
InChIKeyFGFQZUPCXAABNR-UHFFFAOYSA-N
XLogP3.78
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(2-methylpyrazol-3-yl)methanone
CID 134809237
(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(4-chlorophenyl)methanone
CID 134805850
[2-(4-imidazol-1-ylanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-pyrimidin-2-ylmethanone
CID 134810289
(1-methylindol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 7329083
pyridin-3-yl 4-(1-methylindole-2-carbonyl)piperazine-1-carboxylate
CID 46199909
(1-methylindol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 29139344
1-methyl-5-(1-methylindole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56710526
ethane;[4-[3-(methylamino)-2-pyridinyl]piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 91005889
(1-methylindol-2-yl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 155873055
2-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
CID 134805168
(1-methylindol-2-yl)-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380576
(1-methylindol-2-yl)-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 164547017

Frequently Asked Questions

What is the IUPAC name of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone?
The IUPAC name of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone (CID 134805534) is (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone.
What is the SMILES notation for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone?
The canonical SMILES for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone is Cn1c(C(=O)N2CCNc3cnc(Nc4ccccc4)nc3C2)cc2ccccc21.
What is the InChIKey of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone?
The InChIKey is FGFQZUPCXAABNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-28-20-10-6-5-7-16(20)13-21(28)22(30)29-12-11-24-18-14-25-23(27-19(18)15-29)26-17-8-3-2-4-9-17/h2-10,13-14,24H,11-12,15H2,1H3,(H,25,26,27).
What are the key properties of (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone?
(2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone has a molecular weight of 398.47 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl)-(1-methylindol-2-yl)methanone is sourced from PubChem (CID 134805534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).