(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

C23H23ClFN5O3 — CID 93292170

IUPAC(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(Oc4ccc(F)cc4Cl)ncn3)C[C@H]2C)cc1
InChIInChI=1S/C23H23ClFN5O3/c1-15-13-29(9-10-30(15)23(31)28-17-4-6-18(32-2)7-5-17)21-12-22(27-14-26-21)33-20-8-3-16(25)11-19(20)24/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,28,31)/t15-/m1/s1
InChIKeyHDPGSWWGMWVYLK-OAHLLOKOSA-N
MW471.92 g/mol
LogP4.81
Rot. Bonds5

About (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 93292170) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID93292170
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Name(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(Oc4ccc(F)cc4Cl)ncn3)C[C@H]2C)cc1
InChIInChI=1S/C23H23ClFN5O3/c1-15-13-29(9-10-30(15)23(31)28-17-4-6-18(32-2)7-5-17)21-12-22(27-14-26-21)33-20-8-3-16(25)11-19(20)24/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,28,31)/t15-/m1/s1
InChIKeyHDPGSWWGMWVYLK-OAHLLOKOSA-N
XLogP4.81
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 93292170) is (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3cc(Oc4ccc(F)cc4Cl)ncn3)C[C@H]2C)cc1.
What is the InChIKey of (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is HDPGSWWGMWVYLK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-15-13-29(9-10-30(15)23(31)28-17-4-6-18(32-2)7-5-17)21-12-22(27-14-26-21)33-20-8-3-16(25)11-19(20)24/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,28,31)/t15-/m1/s1.
What are the key properties of (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 93292170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).