N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide

C69H67FN24O4 — CID 166874791

IUPACN-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCc1cnc(CCNC(=O)c2cc(NCc3nnc(-c4cc(C5CCCc6c(CNC(=O)c7cccc(NCc8nnc(-c9ccncn9)n8C)c7)cnn65)ncn4)n3C)cc(-c3cc(NCc4nnc(-c5ccncn5)n4C)cc(C(=O)NCc4ccc(O)c(F)c4)c3)c2)c(C)c1
InChIInChI=1S/C69H67FN24O4/c1-40-20-41(2)53(77-30-40)16-19-73-68(97)46-22-44(45-23-47(69(98)78-31-42-12-13-60(95)52(70)21-42)28-51(26-45)75-35-62-86-89-65(92(62)4)55-15-18-72-38-81-55)25-50(27-46)76-36-63-87-90-66(93(63)5)57-29-56(82-39-83-57)59-11-7-10-58-48(33-84-94(58)59)32-79-67(96)43-8-6-9-49(24-43)74-34-61-85-88-64(91(61)3)54-14-17-71-37-80-54/h6,8-9,12-15,17-18,20-30,33,37-39,59,74-76,95H,7,10-11,16,19,31-32,34-36H2,1-5H3,(H,73,97)(H,78,98)(H,79,96)
InChIKeyFNKXBJIEAJXSRS-UHFFFAOYSA-N
MW1315.46 g/mol
LogP7.76
Rot. Bonds24

About N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide

N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 166874791) has the molecular formula C69H67FN24O4 and a molecular weight of 1315.46 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide
PubChem CID166874791
Molecular FormulaC69H67FN24O4
Molecular Weight1315.46 g/mol
Exact Mass1314.58
IUPAC NameN-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCc1cnc(CCNC(=O)c2cc(NCc3nnc(-c4cc(C5CCCc6c(CNC(=O)c7cccc(NCc8nnc(-c9ccncn9)n8C)c7)cnn65)ncn4)n3C)cc(-c3cc(NCc4nnc(-c5ccncn5)n4C)cc(C(=O)NCc4ccc(O)c(F)c4)c3)c2)c(C)c1
InChIInChI=1S/C69H67FN24O4/c1-40-20-41(2)53(77-30-40)16-19-73-68(97)46-22-44(45-23-47(69(98)78-31-42-12-13-60(95)52(70)21-42)28-51(26-45)75-35-62-86-89-65(92(62)4)55-15-18-72-38-81-55)25-50(27-46)76-36-63-87-90-66(93(63)5)57-29-56(82-39-83-57)59-11-7-10-58-48(33-84-94(58)59)32-79-67(96)43-8-6-9-49(24-43)74-34-61-85-88-64(91(61)3)54-14-17-71-37-80-54/h6,8-9,12-15,17-18,20-30,33,37-39,59,74-76,95H,7,10-11,16,19,31-32,34-36H2,1-5H3,(H,73,97)(H,78,98)(H,79,96)
InChIKeyFNKXBJIEAJXSRS-UHFFFAOYSA-N
XLogP7.76
TPSA343.80 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001315.46
LogP ≤ 57.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide?
The IUPAC name of N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide (CID 166874791) is N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide?
The canonical SMILES for N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide is Cc1cnc(CCNC(=O)c2cc(NCc3nnc(-c4cc(C5CCCc6c(CNC(=O)c7cccc(NCc8nnc(-c9ccncn9)n8C)c7)cnn65)ncn4)n3C)cc(-c3cc(NCc4nnc(-c5ccncn5)n4C)cc(C(=O)NCc4ccc(O)c(F)c4)c3)c2)c(C)c1.
What is the InChIKey of N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide?
The InChIKey is FNKXBJIEAJXSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H67FN24O4/c1-40-20-41(2)53(77-30-40)16-19-73-68(97)46-22-44(45-23-47(69(98)78-31-42-12-13-60(95)52(70)21-42)28-51(26-45)75-35-62-86-89-65(92(62)4)55-15-18-72-38-81-55)25-50(27-46)76-36-63-87-90-66(93(63)5)57-29-56(82-39-83-57)59-11-7-10-58-48(33-84-94(58)59)32-79-67(96)43-8-6-9-49(24-43)74-34-61-85-88-64(91(61)3)54-14-17-71-37-80-54/h6,8-9,12-15,17-18,20-30,33,37-39,59,74-76,95H,7,10-11,16,19,31-32,34-36H2,1-5H3,(H,73,97)(H,78,98)(H,79,96).
What are the key properties of N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide?
N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 1315.46 g/mol, XLogP of 7.76, 24 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 166874791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).