N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine

C25H27F3N4O3 — CID 162383597

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(O[C@@H]3CCOC3)c3c(c2n1)N(C)CCO3
InChIInChI=1S/C25H27F3N4O3/c1-13(16-5-4-6-17(20(16)26)24(27)28)29-25-18-11-19(35-15-7-9-33-12-15)23-22(32(3)8-10-34-23)21(18)30-14(2)31-25/h4-6,11,13,15,24H,7-10,12H2,1-3H3,(H,29,30,31)/t13-,15-/m1/s1
InChIKeyLKWYNPZJKXAKKS-UKRRQHHQSA-N
MW488.51 g/mol
LogP5.18
Rot. Bonds6

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine (PubChem CID 162383597) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine
PubChem CID162383597
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(O[C@@H]3CCOC3)c3c(c2n1)N(C)CCO3
InChIInChI=1S/C25H27F3N4O3/c1-13(16-5-4-6-17(20(16)26)24(27)28)29-25-18-11-19(35-15-7-9-33-12-15)23-22(32(3)8-10-34-23)21(18)30-14(2)31-25/h4-6,11,13,15,24H,7-10,12H2,1-3H3,(H,29,30,31)/t13-,15-/m1/s1
InChIKeyLKWYNPZJKXAKKS-UKRRQHHQSA-N
XLogP5.18
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
CID 166889763
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone
CID 162383547
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175443414
4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]cyclohexan-1-ol
CID 166889603
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-yl]amino]ethyl]phenyl]ethanol
CID 175376906
cyclopropyl-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]azetidin-1-yl]methanone
CID 162383573
1-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydrofuro[3,2-h]quinazolin-6-yl]oxy]azetidin-1-yl]ethanone
CID 162383571
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164919064
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
CID 175390929
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
CID 164918222
17-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,15-dimethyl-2,10-dioxa-5,14,16-triazatricyclo[9.8.0.013,18]nonadeca-1(11),12,14,16,18-pentaen-6-one
CID 167227532
6-(3-aminoazetidin-1-yl)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 175376919

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine (CID 162383597) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(O[C@@H]3CCOC3)c3c(c2n1)N(C)CCO3.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine?
The InChIKey is LKWYNPZJKXAKKS-UKRRQHHQSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-13(16-5-4-6-17(20(16)26)24(27)28)29-25-18-11-19(35-15-7-9-33-12-15)23-22(32(3)8-10-34-23)21(18)30-14(2)31-25/h4-6,11,13,15,24H,7-10,12H2,1-3H3,(H,29,30,31)/t13-,15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine has a molecular weight of 488.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2,10-dimethyl-6-[(3R)-oxolan-3-yl]oxy-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-4-amine is sourced from PubChem (CID 162383597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).