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

C33H33F3N6O — CID 139409909

IUPAC5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
SMILESCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(c4cccc6c4CCNC6)CCO5)n3)cc2F)CC1
InChIInChI=1S/C33H33F3N6O/c1-41-11-8-20(9-12-41)24-6-5-23(17-26(24)34)39-33-38-19-28(36)31(40-33)22-15-27(35)32-30(16-22)42(13-14-43-32)29-4-2-3-21-18-37-10-7-25(21)29/h2-6,15-17,19-20,37H,7-14,18H2,1H3,(H,38,39,40)
InChIKeySAAUYZNZHSSBDO-UHFFFAOYSA-N
MW586.66 g/mol
LogP6.29
Rot. Bonds5

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

5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 139409909) has the molecular formula C33H33F3N6O and a molecular weight of 586.66 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
PubChem CID139409909
Molecular FormulaC33H33F3N6O
Molecular Weight586.66 g/mol
Exact Mass586.27
IUPAC Name5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
SMILESCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(c4cccc6c4CCNC6)CCO5)n3)cc2F)CC1
InChIInChI=1S/C33H33F3N6O/c1-41-11-8-20(9-12-41)24-6-5-23(17-26(24)34)39-33-38-19-28(36)31(40-33)22-15-27(35)32-30(16-22)42(13-14-43-32)29-4-2-3-21-18-37-10-7-25(21)29/h2-6,15-17,19-20,37H,7-14,18H2,1H3,(H,38,39,40)
InChIKeySAAUYZNZHSSBDO-UHFFFAOYSA-N
XLogP6.29
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine with MolForge

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Related Compounds

Inixaciclib
CID 139390026
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514640
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxan-3-yl)anilino]pyrimidine-5-carboxamide
CID 164624632
4-Aminoquinazoline derivative, 6a
CID 50898518
Dnmt-IN-3
CID 117976176
US20240025922, Example 84
CID 170324461
N-[5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139389968
2-(Dimethylamino)-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390020
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390044
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine
CID 139390050
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 139390054
1-[4-[6-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 139390056

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 139409909) is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is CN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(c4cccc6c4CCNC6)CCO5)n3)cc2F)CC1.
What is the InChIKey of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The InChIKey is SAAUYZNZHSSBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O/c1-41-11-8-20(9-12-41)24-6-5-23(17-26(24)34)39-33-38-19-28(36)31(40-33)22-15-27(35)32-30(16-22)42(13-14-43-32)29-4-2-3-21-18-37-10-7-25(21)29/h2-6,15-17,19-20,37H,7-14,18H2,1H3,(H,38,39,40).
What are the key properties of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine has a molecular weight of 586.66 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 139409909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).