5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C49H54F6N16O3 — CID 90725051

IUPAC5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(\CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnc(Cc2ncc(C(=O)Nc3cc(N4CCC(N(C)C)C4)c(C)c(C(F)(F)F)c3)cc2N(N)C/C(=N/[H])c2cnn(C)c2C)nc1
InChIInChI=1S/C49H54F6N16O3/c1-26-36(48(50,51)52)15-33(16-41(26)69-11-10-34(23-69)67(4)5)66-47(73)30-13-43(71(59)25-39(57)35-22-64-68(6)28(35)3)40(61-19-30)17-45-62-20-31(21-63-45)38(56)24-70(58)42-12-29(18-60-27(42)2)46(72)65-32-8-9-44(74-7)37(14-32)49(53,54)55/h8-9,12-16,18-22,34,56-57H,10-11,17,23-25,58-59H2,1-7H3,(H,65,72)(H,66,73)/b56-38+,57-39-
InChIKeyBHXVLIAEJIUHCN-ZDZMBTQMSA-N
MW1029.07 g/mol
LogP6.70
Rot. Bonds17

About 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 90725051) has the molecular formula C49H54F6N16O3 and a molecular weight of 1029.07 g/mol. Its IUPAC name is 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID90725051
Molecular FormulaC49H54F6N16O3
Molecular Weight1029.07 g/mol
Exact Mass1028.45
IUPAC Name5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(\CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnc(Cc2ncc(C(=O)Nc3cc(N4CCC(N(C)C)C4)c(C)c(C(F)(F)F)c3)cc2N(N)C/C(=N/[H])c2cnn(C)c2C)nc1
InChIInChI=1S/C49H54F6N16O3/c1-26-36(48(50,51)52)15-33(16-41(26)69-11-10-34(23-69)67(4)5)66-47(73)30-13-43(71(59)25-39(57)35-22-64-68(6)28(35)3)40(61-19-30)17-45-62-20-31(21-63-45)38(56)24-70(58)42-12-29(18-60-27(42)2)46(72)65-32-8-9-44(74-7)37(14-32)49(53,54)55/h8-9,12-16,18-22,34,56-57H,10-11,17,23-25,58-59H2,1-7H3,(H,65,72)(H,66,73)/b56-38+,57-39-
InChIKeyBHXVLIAEJIUHCN-ZDZMBTQMSA-N
XLogP6.70
TPSA249.51 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.07
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide with MolForge

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Related Compounds

US8653087, III-431
CID 68036222
US8653087, III-553
CID 68036382
US8653087, III-560
CID 68036388
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171342056
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171343814
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171346871
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171348295
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171351040
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 171357444
N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-(4-pyrimidin-5-yltriazol-1-yl)pyridine-3-carboxamide
CID 45254485
N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-5-[4-(6-methylimidazo[1,2-a]pyrazin-3-yl)triazol-1-yl]pyridine-3-carboxamide
CID 45256457
N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-(trifluoromethyl)piperidin-3-yl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide
CID 56591221

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 90725051) is 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is [H]/N=C(\CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnc(Cc2ncc(C(=O)Nc3cc(N4CCC(N(C)C)C4)c(C)c(C(F)(F)F)c3)cc2N(N)C/C(=N/[H])c2cnn(C)c2C)nc1.
What is the InChIKey of 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is BHXVLIAEJIUHCN-ZDZMBTQMSA-N. The full InChI is InChI=1S/C49H54F6N16O3/c1-26-36(48(50,51)52)15-33(16-41(26)69-11-10-34(23-69)67(4)5)66-47(73)30-13-43(71(59)25-39(57)35-22-64-68(6)28(35)3)40(61-19-30)17-45-62-20-31(21-63-45)38(56)24-70(58)42-12-29(18-60-27(42)2)46(72)65-32-8-9-44(74-7)37(14-32)49(53,54)55/h8-9,12-16,18-22,34,56-57H,10-11,17,23-25,58-59H2,1-7H3,(H,65,72)(H,66,73)/b56-38+,57-39-.
What are the key properties of 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 1029.07 g/mol, XLogP of 6.70, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 90725051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).