[N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide

C59H51ClF6N18O3S — CID 143951839

IUPAC[N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncnc2cncnc12.Cc1cnc2c(Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncnc2c1.[H]/N=C(/S/C(N)=N/C(=O)c1ccc(C)c(Nc2ncnc3cc(C(C)(C)C)cnc23)c1)C(F)(F)F
InChIInChI=1S/C23H17ClF3N5O.C22H22F3N7OS.C14H12N6O/c1-12-7-19-20(28-10-12)21(30-11-29-19)32-18-8-14(4-3-13(18)2)22(33)31-15-5-6-17(24)16(9-15)23(25,26)27;1-11-5-6-12(18(33)32-20(27)34-19(26)22(23,24)25)7-14(11)31-17-16-15(29-10-30-17)8-13(9-28-16)21(2,3)4;1-8-2-3-9(13(15)21)4-10(8)20-14-12-11(17-7-19-14)5-16-6-18-12/h3-11H,1-2H3,(H,31,33)(H,29,30,32);5-10,26H,1-4H3,(H2,27,32,33)(H,29,30,31);2-7H,1H3,(H2,15,21)(H,17,19,20)/b;26-19+;
InChIKeyUSEFNMIPDDZMQB-RKKVYOBWSA-N
MW1241.69 g/mol
LogP12.98
Rot. Bonds10

About [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide

[N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide (PubChem CID 143951839) has the molecular formula C59H51ClF6N18O3S and a molecular weight of 1241.69 g/mol. Its IUPAC name is [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound Name[N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide
PubChem CID143951839
Molecular FormulaC59H51ClF6N18O3S
Molecular Weight1241.69 g/mol
Exact Mass1240.37
IUPAC Name[N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1ncnc2cncnc12.Cc1cnc2c(Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncnc2c1.[H]/N=C(/S/C(N)=N/C(=O)c1ccc(C)c(Nc2ncnc3cc(C(C)(C)C)cnc23)c1)C(F)(F)F
InChIInChI=1S/C23H17ClF3N5O.C22H22F3N7OS.C14H12N6O/c1-12-7-19-20(28-10-12)21(30-11-29-19)32-18-8-14(4-3-13(18)2)22(33)31-15-5-6-17(24)16(9-15)23(25,26)27;1-11-5-6-12(18(33)32-20(27)34-19(26)22(23,24)25)7-14(11)31-17-16-15(29-10-30-17)8-13(9-28-16)21(2,3)4;1-8-2-3-9(13(15)21)4-10(8)20-14-12-11(17-7-19-14)5-16-6-18-12/h3-11H,1-2H3,(H,31,33)(H,29,30,32);5-10,26H,1-4H3,(H2,27,32,33)(H,29,30,31);2-7H,1H3,(H2,15,21)(H,17,19,20)/b;26-19+;
InChIKeyUSEFNMIPDDZMQB-RKKVYOBWSA-N
XLogP12.98
TPSA316.48 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.69
LogP ≤ 512.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide with MolForge

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 143951840
methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate
CID 159295925
3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 77397939
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
4-N-(5-chloro-2-methylphenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22547312
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(diethylamino)pyrimidine-5-carboxamide
CID 109262564
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(diethylamino)pyridine-3-carboxamide
CID 109238984
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55616979
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 46873217
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 16746701
3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 129146972
4-chloro-N-(4-methyl-3-nitrosophenyl)-3-(trifluoromethyl)benzamide;5-methyl-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 143269656

Frequently Asked Questions

What is the IUPAC name of [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide?
The IUPAC name of [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide (CID 143951839) is [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide?
The canonical SMILES for [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide is Cc1ccc(C(N)=O)cc1Nc1ncnc2cncnc12.Cc1cnc2c(Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncnc2c1.[H]/N=C(/S/C(N)=N/C(=O)c1ccc(C)c(Nc2ncnc3cc(C(C)(C)C)cnc23)c1)C(F)(F)F.
What is the InChIKey of [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide?
The InChIKey is USEFNMIPDDZMQB-RKKVYOBWSA-N. The full InChI is InChI=1S/C23H17ClF3N5O.C22H22F3N7OS.C14H12N6O/c1-12-7-19-20(28-10-12)21(30-11-29-19)32-18-8-14(4-3-13(18)2)22(33)31-15-5-6-17(24)16(9-15)23(25,26)27;1-11-5-6-12(18(33)32-20(27)34-19(26)22(23,24)25)7-14(11)31-17-16-15(29-10-30-17)8-13(9-28-16)21(2,3)4;1-8-2-3-9(13(15)21)4-10(8)20-14-12-11(17-7-19-14)5-16-6-18-12/h3-11H,1-2H3,(H,31,33)(H,29,30,32);5-10,26H,1-4H3,(H2,27,32,33)(H,29,30,31);2-7H,1H3,(H2,15,21)(H,17,19,20)/b;26-19+;.
What are the key properties of [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide?
[N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide has a molecular weight of 1241.69 g/mol, XLogP of 12.98, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[3-[(7-tert-butylpyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoyl]carbamimidoyl] 2,2,2-trifluoroethanimidothioate;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 143951839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).