4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C25H24N6O3 — CID 74763363

IUPAC4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccc3OC3CCCC3)c1)CCO2
InChIInChI=1S/C25H24N6O3/c26-22-21-24(29-15-28-22)33-12-11-30(25(21)32)17-13-16-9-10-31(23(16)27-14-17)19-7-3-4-8-20(19)34-18-5-1-2-6-18/h3-4,7-10,13-15,18H,1-2,5-6,11-12H2,(H2,26,28,29)
InChIKeyKLAODCDJYFVXIB-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.76
Rot. Bonds4

About 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763363) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763363
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccc3OC3CCCC3)c1)CCO2
InChIInChI=1S/C25H24N6O3/c26-22-21-24(29-15-28-22)33-12-11-30(25(21)32)17-13-16-9-10-31(23(16)27-14-17)19-7-3-4-8-20(19)34-18-5-1-2-6-18/h3-4,7-10,13-15,18H,1-2,5-6,11-12H2,(H2,26,28,29)
InChIKeyKLAODCDJYFVXIB-UHFFFAOYSA-N
XLogP3.76
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Related Compounds

4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763290
4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 159214400
4-amino-6-[1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062780
4-amino-6-[1-[2-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763213
4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)
CID 160820987
4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 89256065
4-amino-6-(7-morpholin-4-yl-1-propan-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763433
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene
CID 121441053
4-amino-6-[1-(2-hydroxy-2-methylpropyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763146
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763363) is 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccc3OC3CCCC3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is KLAODCDJYFVXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c26-22-21-24(29-15-28-22)33-12-11-30(25(21)32)17-13-16-9-10-31(23(16)27-14-17)19-7-3-4-8-20(19)34-18-5-1-2-6-18/h3-4,7-10,13-15,18H,1-2,5-6,11-12H2,(H2,26,28,29).
What are the key properties of 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 456.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(2-cyclopentyloxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).