5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine

C29H35F2N5O3S — CID 139410446

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(CS(C)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C29H35F2N5O3S/c1-18(2)36-11-12-39-28-24(30)14-20(15-26(28)36)27-25(31)16-32-29(34-27)33-22-5-6-23(19-7-9-35(3)10-8-19)21(13-22)17-40(4,37)38/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,32,33,34)
InChIKeyOHENTCNNPNFJCA-UHFFFAOYSA-N
MW571.69 g/mol
LogP5.13
Rot. Bonds7

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 139410446) has the molecular formula C29H35F2N5O3S and a molecular weight of 571.69 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
PubChem CID139410446
Molecular FormulaC29H35F2N5O3S
Molecular Weight571.69 g/mol
Exact Mass571.24
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(CS(C)(=O)=O)c4)ncc3F)cc21
InChIInChI=1S/C29H35F2N5O3S/c1-18(2)36-11-12-39-28-24(30)14-20(15-26(28)36)27-25(31)16-32-29(34-27)33-22-5-6-23(19-7-9-35(3)10-8-19)21(13-22)17-40(4,37)38/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,32,33,34)
InChIKeyOHENTCNNPNFJCA-UHFFFAOYSA-N
XLogP5.13
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (CID 139410446) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(CS(C)(=O)=O)c4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is OHENTCNNPNFJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O3S/c1-18(2)36-11-12-39-28-24(30)14-20(15-26(28)36)27-25(31)16-32-29(34-27)33-22-5-6-23(19-7-9-35(3)10-8-19)21(13-22)17-40(4,37)38/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,32,33,34).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 571.69 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-(1-methylpiperidin-4-yl)-3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 139410446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).