3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C47H33ClF6N12O2 — CID 89337351

IUPAC3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncc(-c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2Nc2ncccc2-c2cc(N)ncn2)cc1-c1cc(N)ncn1
InChIInChI=1S/C47H33ClF6N12O2/c1-24-7-8-25(44(67)63-29-5-2-4-28(17-29)46(49,50)51)15-36(24)65-43-33(38-20-41(56)62-23-60-38)14-27(21-58-43)31-11-9-26(45(68)64-30-10-12-35(48)34(18-30)47(52,53)54)16-39(31)66-42-32(6-3-13-57-42)37-19-40(55)61-22-59-37/h2-23H,1H3,(H,57,66)(H,58,65)(H,63,67)(H,64,68)(H2,55,59,61)(H2,56,60,62)
InChIKeySUOAMGRLWIOMOT-UHFFFAOYSA-N
MW947.30 g/mol
LogP11.21
Rot. Bonds11

About 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 89337351) has the molecular formula C47H33ClF6N12O2 and a molecular weight of 947.30 g/mol. Its IUPAC name is 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID89337351
Molecular FormulaC47H33ClF6N12O2
Molecular Weight947.30 g/mol
Exact Mass946.24
IUPAC Name3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncc(-c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2Nc2ncccc2-c2cc(N)ncn2)cc1-c1cc(N)ncn1
InChIInChI=1S/C47H33ClF6N12O2/c1-24-7-8-25(44(67)63-29-5-2-4-28(17-29)46(49,50)51)15-36(24)65-43-33(38-20-41(56)62-23-60-38)14-27(21-58-43)31-11-9-26(45(68)64-30-10-12-35(48)34(18-30)47(52,53)54)16-39(31)66-42-32(6-3-13-57-42)37-19-40(55)61-22-59-37/h2-23H,1H3,(H,57,66)(H,58,65)(H,63,67)(H,64,68)(H2,55,59,61)(H2,56,60,62)
InChIKeySUOAMGRLWIOMOT-UHFFFAOYSA-N
XLogP11.21
TPSA211.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500947.30
LogP ≤ 511.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 89337351) is 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncc(-c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2Nc2ncccc2-c2cc(N)ncn2)cc1-c1cc(N)ncn1.
What is the InChIKey of 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SUOAMGRLWIOMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33ClF6N12O2/c1-24-7-8-25(44(67)63-29-5-2-4-28(17-29)46(49,50)51)15-36(24)65-43-33(38-20-41(56)62-23-60-38)14-27(21-58-43)31-11-9-26(45(68)64-30-10-12-35(48)34(18-30)47(52,53)54)16-39(31)66-42-32(6-3-13-57-42)37-19-40(55)61-22-59-37/h2-23H,1H3,(H,57,66)(H,58,65)(H,63,67)(H,64,68)(H2,55,59,61)(H2,56,60,62).
What are the key properties of 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 947.30 g/mol, XLogP of 11.21, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(6-aminopyrimidin-4-yl)-5-[2-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-pyridinyl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 89337351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).