5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

C28H34F2N6O — CID 138613856

IUPAC5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC1Cc2c(ccc(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)c2F)C(C)C(C)C1
InChIInChI=1S/C28H34F2N6O/c1-17-13-18(2)19(3)21-6-7-23(25(29)22(21)14-17)37-28-26(30)27(32-16-33-28)34-24-8-5-20(15-31-24)36-11-9-35(4)10-12-36/h5-8,15-19H,9-14H2,1-4H3,(H,31,32,33,34)
InChIKeyPCDQLJWETOGUIH-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.76
Rot. Bonds5

About 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 138613856) has the molecular formula C28H34F2N6O and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID138613856
Molecular FormulaC28H34F2N6O
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC1Cc2c(ccc(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)c2F)C(C)C(C)C1
InChIInChI=1S/C28H34F2N6O/c1-17-13-18(2)19(3)21-6-7-23(25(29)22(21)14-17)37-28-26(30)27(32-16-33-28)34-24-8-5-20(15-31-24)36-11-9-35(4)10-12-36/h5-8,15-19H,9-14H2,1-4H3,(H,31,32,33,34)
InChIKeyPCDQLJWETOGUIH-UHFFFAOYSA-N
XLogP5.76
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (CID 138613856) is 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is CC1Cc2c(ccc(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)c2F)C(C)C(C)C1.
What is the InChIKey of 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is PCDQLJWETOGUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O/c1-17-13-18(2)19(3)21-6-7-23(25(29)22(21)14-17)37-28-26(30)27(32-16-33-28)34-24-8-5-20(15-31-24)36-11-9-35(4)10-12-36/h5-8,15-19H,9-14H2,1-4H3,(H,31,32,33,34).
What are the key properties of 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 508.62 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(1-fluoro-5,6,8-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 138613856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).