N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

C31H30F2N8O — CID 139575910

IUPACN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6ccncc6)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H30F2N8O/c1-18(2)41-19(3)36-30-24(32)12-20(13-27(30)41)29-25(33)15-35-31(38-29)37-21-4-5-26-28(14-21)42-17-23-16-39(10-11-40(23)26)22-6-8-34-9-7-22/h4-9,12-15,18,23H,10-11,16-17H2,1-3H3,(H,35,37,38)
InChIKeyPVHPOSGHPHIDPP-UHFFFAOYSA-N
MW568.63 g/mol
LogP5.89
Rot. Bonds5

About N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 139575910) has the molecular formula C31H30F2N8O and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID139575910
Molecular FormulaC31H30F2N8O
Molecular Weight568.63 g/mol
Exact Mass568.25
IUPAC NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6ccncc6)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H30F2N8O/c1-18(2)41-19(3)36-30-24(32)12-20(13-27(30)41)29-25(33)15-35-31(38-29)37-21-4-5-26-28(14-21)42-17-23-16-39(10-11-40(23)26)22-6-8-34-9-7-22/h4-9,12-15,18,23H,10-11,16-17H2,1-3H3,(H,35,37,38)
InChIKeyPVHPOSGHPHIDPP-UHFFFAOYSA-N
XLogP5.89
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-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-[5-fluoro-4-[2-[[8-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]sulfonyl]ethyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 139575851
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118860262
N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859792
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]azetidin-3-ol
CID 118700833
1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
CID 118859726
N-[5-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859766
N-[5-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859692
(3R)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholine-3-carboxylic acid
CID 118859758
4-fluoro-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole
CID 142373688
6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine
CID 118700791
3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid
CID 118860119
1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]methyl]azetidin-3-ol
CID 118700824

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 139575910) is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.
What is the SMILES notation for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The canonical SMILES for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(c6ccncc6)CCN54)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is PVHPOSGHPHIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N8O/c1-18(2)41-19(3)36-30-24(32)12-20(13-27(30)41)29-25(33)15-35-31(38-29)37-21-4-5-26-28(14-21)42-17-23-16-39(10-11-40(23)26)22-6-8-34-9-7-22/h4-9,12-15,18,23H,10-11,16-17H2,1-3H3,(H,35,37,38).
What are the key properties of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 568.63 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-pyridin-4-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 139575910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).