4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide

C39H45FN6O5 — CID 69063081

IUPAC4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(C(=O)NC2CCCC2)ccc1Oc1nc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C39H45FN6O5/c1-24-9-7-10-25(2)35(24)44-37(48)30-21-41-39(43-29-15-17-32(31(40)20-29)50-23-26-11-8-18-46(3)22-26)45-38(30)51-33-16-14-27(19-34(33)49-4)36(47)42-28-12-5-6-13-28/h7,9-10,14-17,19-21,26,28H,5-6,8,11-13,18,22-23H2,1-4H3,(H,42,47)(H,44,48)(H,41,43,45)
InChIKeyDYXBAVXUJXDVIO-UHFFFAOYSA-N
MW696.82 g/mol
LogP7.42
Rot. Bonds12

About 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide

4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 69063081) has the molecular formula C39H45FN6O5 and a molecular weight of 696.82 g/mol. Its IUPAC name is 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
PubChem CID69063081
Molecular FormulaC39H45FN6O5
Molecular Weight696.82 g/mol
Exact Mass696.34
IUPAC Name4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(C(=O)NC2CCCC2)ccc1Oc1nc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C39H45FN6O5/c1-24-9-7-10-25(2)35(24)44-37(48)30-21-41-39(43-29-15-17-32(31(40)20-29)50-23-26-11-8-18-46(3)22-26)45-38(30)51-33-16-14-27(19-34(33)49-4)36(47)42-28-12-5-6-13-28/h7,9-10,14-17,19-21,26,28H,5-6,8,11-13,18,22-23H2,1-4H3,(H,42,47)(H,44,48)(H,41,43,45)
InChIKeyDYXBAVXUJXDVIO-UHFFFAOYSA-N
XLogP7.42
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide (CID 69063081) is 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide is COc1cc(C(=O)NC2CCCC2)ccc1Oc1nc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)ncc1C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide?
The InChIKey is DYXBAVXUJXDVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN6O5/c1-24-9-7-10-25(2)35(24)44-37(48)30-21-41-39(43-29-15-17-32(31(40)20-29)50-23-26-11-8-18-46(3)22-26)45-38(30)51-33-16-14-27(19-34(33)49-4)36(47)42-28-12-5-6-13-28/h7,9-10,14-17,19-21,26,28H,5-6,8,11-13,18,22-23H2,1-4H3,(H,42,47)(H,44,48)(H,41,43,45).
What are the key properties of 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide?
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 696.82 g/mol, XLogP of 7.42, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69063081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).