(4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone

C25H22N6O2 — CID 134805510

IUPAC(4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)N1CCNc2cnc(Nc3cccnc3)nc2C1
InChIInChI=1S/C25H22N6O2/c32-24(18-8-10-21(11-9-18)33-20-6-2-1-3-7-20)31-14-13-27-22-16-28-25(30-23(22)17-31)29-19-5-4-12-26-15-19/h1-12,15-16,27H,13-14,17H2,(H,28,29,30)
InChIKeyGCVIMQZOXWCORC-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.48
Rot. Bonds5

About (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone

(4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone (PubChem CID 134805510) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name(4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
PubChem CID134805510
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name(4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1)N1CCNc2cnc(Nc3cccnc3)nc2C1
InChIInChI=1S/C25H22N6O2/c32-24(18-8-10-21(11-9-18)33-20-6-2-1-3-7-20)31-14-13-27-22-16-28-25(30-23(22)17-31)29-19-5-4-12-26-15-19/h1-12,15-16,27H,13-14,17H2,(H,28,29,30)
InChIKeyGCVIMQZOXWCORC-UHFFFAOYSA-N
XLogP4.48
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
N-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
CID 4055067
4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 2352168
4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
CID 9890357
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone?
The IUPAC name of (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone (CID 134805510) is (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone?
The canonical SMILES for (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1)N1CCNc2cnc(Nc3cccnc3)nc2C1.
What is the InChIKey of (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone?
The InChIKey is GCVIMQZOXWCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c32-24(18-8-10-21(11-9-18)33-20-6-2-1-3-7-20)31-14-13-27-22-16-28-25(30-23(22)17-31)29-19-5-4-12-26-15-19/h1-12,15-16,27H,13-14,17H2,(H,28,29,30).
What are the key properties of (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone?
(4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone has a molecular weight of 438.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl)-[2-(pyridin-3-ylamino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 134805510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).