[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]-phenylmethanone

C33H31F2N7O2 — CID 139576022

IUPAC[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]-phenylmethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)c6ccccc6)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H31F2N7O2/c1-19(2)42-20(3)37-31-25(34)13-22(14-28(31)42)30-26(35)16-36-33(39-30)38-23-9-10-27-29(15-23)44-18-24-17-40(11-12-41(24)27)32(43)21-7-5-4-6-8-21/h4-10,13-16,19,24H,11-12,17-18H2,1-3H3,(H,36,38,39)
InChIKeyOYPXZHVSIPCTIR-UHFFFAOYSA-N
MW595.65 g/mol
LogP6.13
Rot. Bonds5

About [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]-phenylmethanone

[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]-phenylmethanone (PubChem CID 139576022) has the molecular formula C33H31F2N7O2 and a molecular weight of 595.65 g/mol. Its IUPAC name is [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]-phenylmethanone.

Molecular Properties

Compound Name[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]-phenylmethanone
PubChem CID139576022
Molecular FormulaC33H31F2N7O2
Molecular Weight595.65 g/mol
Exact Mass595.25
IUPAC Name[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]-phenylmethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)c6ccccc6)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H31F2N7O2/c1-19(2)42-20(3)37-31-25(34)13-22(14-28(31)42)30-26(35)16-36-33(39-30)38-23-9-10-27-29(15-23)44-18-24-17-40(11-12-41(24)27)32(43)21-7-5-4-6-8-21/h4-10,13-16,19,24H,11-12,17-18H2,1-3H3,(H,36,38,39)
InChIKeyOYPXZHVSIPCTIR-UHFFFAOYSA-N
XLogP6.13
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-phenylmethanone?
The IUPAC name of [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]-phenylmethanone (CID 139576022) is [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]-phenylmethanone.
What is the SMILES notation for [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]-phenylmethanone?
The canonical SMILES for [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]-phenylmethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OCC4CN(C(=O)c6ccccc6)CCN54)ncc3F)cc2n1C(C)C.
What is the InChIKey of [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]-phenylmethanone?
The InChIKey is OYPXZHVSIPCTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O2/c1-19(2)42-20(3)37-31-25(34)13-22(14-28(31)42)30-26(35)16-36-33(39-30)38-23-9-10-27-29(15-23)44-18-24-17-40(11-12-41(24)27)32(43)21-7-5-4-6-8-21/h4-10,13-16,19,24H,11-12,17-18H2,1-3H3,(H,36,38,39).
What are the key properties of [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]-phenylmethanone?
[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]-phenylmethanone has a molecular weight of 595.65 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-phenylmethanone is sourced from PubChem (CID 139576022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).