N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide

C51H44ClF3N10O5 — CID 87583185

IUPACN-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(CNc2cc(-c3cccnc3Nc3cc(N(Cc4ccc(OC)c(NC(=O)c5ccccc5C(F)(F)F)c4OC)c4cc(-c5cccnc5Cl)ncn4)ccc3C)ncn2)c(OC)c1
InChIInChI=1S/C51H44ClF3N10O5/c1-30-14-17-33(22-39(30)63-49-37(12-9-21-57-49)40-24-44(61-28-59-40)58-26-31-15-18-34(67-2)23-43(31)69-4)65(45-25-41(60-29-62-45)36-11-8-20-56-48(36)52)27-32-16-19-42(68-3)46(47(32)70-5)64-50(66)35-10-6-7-13-38(35)51(53,54)55/h6-25,28-29H,26-27H2,1-5H3,(H,57,63)(H,64,66)(H,58,59,61)
InChIKeyHKRDGBYOOPSOBJ-UHFFFAOYSA-N
MW969.42 g/mol
LogP11.35
Rot. Bonds17

About N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide

N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide (PubChem CID 87583185) has the molecular formula C51H44ClF3N10O5 and a molecular weight of 969.42 g/mol. Its IUPAC name is N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide
PubChem CID87583185
Molecular FormulaC51H44ClF3N10O5
Molecular Weight969.42 g/mol
Exact Mass968.31
IUPAC NameN-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(CNc2cc(-c3cccnc3Nc3cc(N(Cc4ccc(OC)c(NC(=O)c5ccccc5C(F)(F)F)c4OC)c4cc(-c5cccnc5Cl)ncn4)ccc3C)ncn2)c(OC)c1
InChIInChI=1S/C51H44ClF3N10O5/c1-30-14-17-33(22-39(30)63-49-37(12-9-21-57-49)40-24-44(61-28-59-40)58-26-31-15-18-34(67-2)23-43(31)69-4)65(45-25-41(60-29-62-45)36-11-8-20-56-48(36)52)27-32-16-19-42(68-3)46(47(32)70-5)64-50(66)35-10-6-7-13-38(35)51(53,54)55/h6-25,28-29H,26-27H2,1-5H3,(H,57,63)(H,64,66)(H,58,59,61)
InChIKeyHKRDGBYOOPSOBJ-UHFFFAOYSA-N
XLogP11.35
TPSA170.66 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.42
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide (CID 87583185) is N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide is COc1ccc(CNc2cc(-c3cccnc3Nc3cc(N(Cc4ccc(OC)c(NC(=O)c5ccccc5C(F)(F)F)c4OC)c4cc(-c5cccnc5Cl)ncn4)ccc3C)ncn2)c(OC)c1.
What is the InChIKey of N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is HKRDGBYOOPSOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44ClF3N10O5/c1-30-14-17-33(22-39(30)63-49-37(12-9-21-57-49)40-24-44(61-28-59-40)58-26-31-15-18-34(67-2)23-43(31)69-4)65(45-25-41(60-29-62-45)36-11-8-20-56-48(36)52)27-32-16-19-42(68-3)46(47(32)70-5)64-50(66)35-10-6-7-13-38(35)51(53,54)55/h6-25,28-29H,26-27H2,1-5H3,(H,57,63)(H,64,66)(H,58,59,61).
What are the key properties of N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide?
N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 969.42 g/mol, XLogP of 11.35, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[6-(2-chloro-3-pyridinyl)pyrimidin-4-yl]-3-[[3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylanilino]methyl]-2,6-dimethoxyphenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 87583185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).