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

C32H38F2N8O — CID 139575846

IUPAC(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OC[C@H]4CN(C6CCN(C)CC6)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O/c1-19(2)42-20(3)36-31-25(33)13-21(14-28(31)42)30-26(34)16-35-32(38-30)37-22-5-6-27-29(15-22)43-18-24-17-40(11-12-41(24)27)23-7-9-39(4)10-8-23/h5-6,13-16,19,23-24H,7-12,17-18H2,1-4H3,(H,35,37,38)/t24-/m1/s1
InChIKeyWCSDXCLLERZWDP-XMMPIXPASA-N
MW588.71 g/mol
LogP5.38
Rot. Bonds5

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

(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 139575846) has the molecular formula C32H38F2N8O and a molecular weight of 588.71 g/mol. Its IUPAC name is (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

Compound Name(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID139575846
Molecular FormulaC32H38F2N8O
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OC[C@H]4CN(C6CCN(C)CC6)CCN54)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O/c1-19(2)42-20(3)36-31-25(33)13-21(14-28(31)42)30-26(34)16-35-32(38-30)37-22-5-6-27-29(15-22)43-18-24-17-40(11-12-41(24)27)23-7-9-39(4)10-8-23/h5-6,13-16,19,23-24H,7-12,17-18H2,1-4H3,(H,35,37,38)/t24-/m1/s1
InChIKeyWCSDXCLLERZWDP-XMMPIXPASA-N
XLogP5.38
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The IUPAC name of (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 139575846) is (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.
What is the SMILES notation for (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The canonical SMILES for (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(c4)OC[C@H]4CN(C6CCN(C)CC6)CCN54)ncc3F)cc2n1C(C)C.
What is the InChIKey of (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is WCSDXCLLERZWDP-XMMPIXPASA-N. The full InChI is InChI=1S/C32H38F2N8O/c1-19(2)42-20(3)36-31-25(33)13-21(14-28(31)42)30-26(34)16-35-32(38-30)37-22-5-6-27-29(15-22)43-18-24-17-40(11-12-41(24)27)23-7-9-39(4)10-8-23/h5-6,13-16,19,23-24H,7-12,17-18H2,1-4H3,(H,35,37,38)/t24-/m1/s1.
What are the key properties of (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
(4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 588.71 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 139575846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).