4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

C66H71F6N19O5 — CID 162581658

IUPAC4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nc(Cc2ccc(NC(=O)c3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)cc2Nc2nccn2-c2cc(NCCN3CCOCC3)ncn2)cn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C66H71F6N19O5/c1-42-4-5-45(61(92)81-48-8-9-56(53(35-48)66(70,71)72)89-20-14-73-43(89)2)33-54(42)84-64-83-50(39-91(64)60-38-58(78-41-80-60)75-13-19-88-24-28-95-29-25-88)31-44-6-7-49(82-62(93)46-30-47(65(67,68)69)34-52(32-46)96-51-10-16-86(3)17-11-51)36-55(44)85-63-76-15-21-90(63)59-37-57(77-40-79-59)74-12-18-87-22-26-94-27-23-87/h4-9,14-15,20-21,30,32-41,51H,10-13,16-19,22-29,31H2,1-3H3,(H,76,85)(H,81,92)(H,82,93)(H,83,84)(H,74,77,79)(H,75,78,80)
InChIKeyBZFROUNSMIWHEE-UHFFFAOYSA-N
MW1324.41 g/mol
LogP10.02
Rot. Bonds23

About 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (PubChem CID 162581658) has the molecular formula C66H71F6N19O5 and a molecular weight of 1324.41 g/mol. Its IUPAC name is 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
PubChem CID162581658
Molecular FormulaC66H71F6N19O5
Molecular Weight1324.41 g/mol
Exact Mass1323.58
IUPAC Name4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nc(Cc2ccc(NC(=O)c3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)cc2Nc2nccn2-c2cc(NCCN3CCOCC3)ncn2)cn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C66H71F6N19O5/c1-42-4-5-45(61(92)81-48-8-9-56(53(35-48)66(70,71)72)89-20-14-73-43(89)2)33-54(42)84-64-83-50(39-91(64)60-38-58(78-41-80-60)75-13-19-88-24-28-95-29-25-88)31-44-6-7-49(82-62(93)46-30-47(65(67,68)69)34-52(32-46)96-51-10-16-86(3)17-11-51)36-55(44)85-63-76-15-21-90(63)59-37-57(77-40-79-59)74-12-18-87-22-26-94-27-23-87/h4-9,14-15,20-21,30,32-41,51H,10-13,16-19,22-29,31H2,1-3H3,(H,76,85)(H,81,92)(H,82,93)(H,83,84)(H,74,77,79)(H,75,78,80)
InChIKeyBZFROUNSMIWHEE-UHFFFAOYSA-N
XLogP10.02
TPSA248.75 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001324.41
LogP ≤ 510.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (CID 162581658) is 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(-n3ccnc3C)c(C(F)(F)F)c2)cc1Nc1nc(Cc2ccc(NC(=O)c3cc(OC4CCN(C)CC4)cc(C(F)(F)F)c3)cc2Nc2nccn2-c2cc(NCCN3CCOCC3)ncn2)cn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The InChIKey is BZFROUNSMIWHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71F6N19O5/c1-42-4-5-45(61(92)81-48-8-9-56(53(35-48)66(70,71)72)89-20-14-73-43(89)2)33-54(42)84-64-83-50(39-91(64)60-38-58(78-41-80-60)75-13-19-88-24-28-95-29-25-88)31-44-6-7-49(82-62(93)46-30-47(65(67,68)69)34-52(32-46)96-51-10-16-86(3)17-11-51)36-55(44)85-63-76-15-21-90(63)59-37-57(77-40-79-59)74-12-18-87-22-26-94-27-23-87/h4-9,14-15,20-21,30,32-41,51H,10-13,16-19,22-29,31H2,1-3H3,(H,76,85)(H,81,92)(H,82,93)(H,83,84)(H,74,77,79)(H,75,78,80).
What are the key properties of 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide has a molecular weight of 1324.41 g/mol, XLogP of 10.02, 23 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-3-[[4-[[4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzoyl]amino]-2-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]methyl]-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 162581658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).