[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate

C39H47FN6O5 — CID 91199594

IUPAC[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate
SMILESCCN(CC)C(=O)Cc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C39H47FN6O5/c1-7-45(8-2)36(47)22-28-14-16-32(34(21-28)49-6)46(37-26(3)11-9-12-27(37)4)39(48)51-35-18-19-41-38(43-35)42-30-15-17-33(31(40)23-30)50-25-29-13-10-20-44(5)24-29/h9,11-12,14-19,21,23,29H,7-8,10,13,20,22,24-25H2,1-6H3,(H,41,42,43)
InChIKeyVHHNNHNVCBICOH-UHFFFAOYSA-N
MW698.84 g/mol
LogP7.45
Rot. Bonds13

About [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate

[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate (PubChem CID 91199594) has the molecular formula C39H47FN6O5 and a molecular weight of 698.84 g/mol. Its IUPAC name is [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate
PubChem CID91199594
Molecular FormulaC39H47FN6O5
Molecular Weight698.84 g/mol
Exact Mass698.36
IUPAC Name[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate
SMILESCCN(CC)C(=O)Cc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C39H47FN6O5/c1-7-45(8-2)36(47)22-28-14-16-32(34(21-28)49-6)46(37-26(3)11-9-12-27(37)4)39(48)51-35-18-19-41-38(43-35)42-30-15-17-33(31(40)23-30)50-25-29-13-10-20-44(5)24-29/h9,11-12,14-19,21,23,29H,7-8,10,13,20,22,24-25H2,1-6H3,(H,41,42,43)
InChIKeyVHHNNHNVCBICOH-UHFFFAOYSA-N
XLogP7.45
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate 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 [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
The IUPAC name of [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate (CID 91199594) is [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate is CCN(CC)C(=O)Cc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1.
What is the InChIKey of [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
The InChIKey is VHHNNHNVCBICOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN6O5/c1-7-45(8-2)36(47)22-28-14-16-32(34(21-28)49-6)46(37-26(3)11-9-12-27(37)4)39(48)51-35-18-19-41-38(43-35)42-30-15-17-33(31(40)23-30)50-25-29-13-10-20-44(5)24-29/h9,11-12,14-19,21,23,29H,7-8,10,13,20,22,24-25H2,1-6H3,(H,41,42,43).
What are the key properties of [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate?
[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 698.84 g/mol, XLogP of 7.45, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-[4-[2-(diethylamino)-2-oxoethyl]-2-methoxyphenyl]-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 91199594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).