6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C27H31F2N7OS — CID 123426053

IUPAC6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1nc(C(C)NCC(F)F)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1C(C)C
InChIInChI=1S/C27H31F2N7OS/c1-14(2)23-15(3)33-24(16(4)31-12-22(28)29)35-25(23)36-7-8-37-21-6-5-17(9-19(21)13-36)18-10-20-26(32-11-18)38-27(30)34-20/h5-6,9-11,14,16,22,31H,7-8,12-13H2,1-4H3,(H2,30,34)
InChIKeyGJHPILNFHQNJEK-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.48
Rot. Bonds7

About 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 123426053) has the molecular formula C27H31F2N7OS and a molecular weight of 539.66 g/mol. Its IUPAC name is 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID123426053
Molecular FormulaC27H31F2N7OS
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC Name6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1nc(C(C)NCC(F)F)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1C(C)C
InChIInChI=1S/C27H31F2N7OS/c1-14(2)23-15(3)33-24(16(4)31-12-22(28)29)35-25(23)36-7-8-37-21-6-5-17(9-19(21)13-36)18-10-20-26(32-11-18)38-27(30)34-20/h5-6,9-11,14,16,22,31H,7-8,12-13H2,1-4H3,(H2,30,34)
InChIKeyGJHPILNFHQNJEK-UHFFFAOYSA-N
XLogP5.48
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Related Compounds

5-[6-(2-methyl-4-pentan-3-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-N-propyl-1,3-thiazol-2-amine
CID 58688642
5-(6-(2-ethoxyphenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-N-propylthiazol-2-amine
CID 52947470
5-N-[(2-methoxyphenyl)methyl]-2-pyrazin-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145961748
(2S)-1-N-[7-(5-fluoro-2-propan-2-yloxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596445
(2S)-1-N-[6-methyl-7-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596449
(2S)-1-N-[7-(5-tert-butyl-2-methoxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596477
(2S)-1-N-[7-(2-methoxy-5-methylphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596541
(2S)-1-N-[7-[2-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596592
(2S)-1-N-[7-(5-fluoro-2-methoxyphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596594
(2S)-1-N-[7-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596597
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977092
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123662778

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 123426053) is 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is Cc1nc(C(C)NCC(F)F)nc(N2CCOc3ccc(-c4cnc5sc(N)nc5c4)cc3C2)c1C(C)C.
What is the InChIKey of 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is GJHPILNFHQNJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7OS/c1-14(2)23-15(3)33-24(16(4)31-12-22(28)29)35-25(23)36-7-8-37-21-6-5-17(9-19(21)13-36)18-10-20-26(32-11-18)38-27(30)34-20/h5-6,9-11,14,16,22,31H,7-8,12-13H2,1-4H3,(H2,30,34).
What are the key properties of 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 539.66 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 123426053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).