3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride

C87H100ClF3N20O3 — CID 159730002

IUPAC3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride
SMILESCCc1ncc2cc(-c3cc(N)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CCC(C)C4)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CCC(C)C4)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C)C4)ccc3C)cnc2n1.Cl.FC(F)(F)C1CCNC1
InChIInChI=1S/3C22H25N5O.C16H16N4.C5H8F3N.ClH/c3*1-4-20-23-12-17-9-16(11-24-21(17)26-20)19-10-18(6-5-15(19)3)25-22(28)27-8-7-14(2)13-27;1-3-15-18-9-12-6-11(8-19-16(12)20-15)14-7-13(17)5-4-10(14)2;6-5(7,8)4-1-2-9-3-4;/h3*5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,25,28);4-9H,3,17H2,1-2H3;4,9H,1-3H2;1H/t14-;;;;;/m0...../s1
InChIKeyOVINFYWFHJLBJW-FAYOTWMKSA-N
MW1566.34 g/mol
LogP18.03
Rot. Bonds11

About 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride

3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride (PubChem CID 159730002) has the molecular formula C87H100ClF3N20O3 and a molecular weight of 1566.34 g/mol. Its IUPAC name is 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride
PubChem CID159730002
Molecular FormulaC87H100ClF3N20O3
Molecular Weight1566.34 g/mol
Exact Mass1564.79
IUPAC Name3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride
SMILESCCc1ncc2cc(-c3cc(N)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CCC(C)C4)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CCC(C)C4)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C)C4)ccc3C)cnc2n1.Cl.FC(F)(F)C1CCNC1
InChIInChI=1S/3C22H25N5O.C16H16N4.C5H8F3N.ClH/c3*1-4-20-23-12-17-9-16(11-24-21(17)26-20)19-10-18(6-5-15(19)3)25-22(28)27-8-7-14(2)13-27;1-3-15-18-9-12-6-11(8-19-16(12)20-15)14-7-13(17)5-4-10(14)2;6-5(7,8)4-1-2-9-3-4;/h3*5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,25,28);4-9H,3,17H2,1-2H3;4,9H,1-3H2;1H/t14-;;;;;/m0...../s1
InChIKeyOVINFYWFHJLBJW-FAYOTWMKSA-N
XLogP18.03
TPSA289.75 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.34
LogP ≤ 518.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride with MolForge

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Related Compounds

US10927111, Example 54
CID 155253649
US10927111, Example 14
CID 155253677
US11667634, Example 30
CID 155253634
1-(5-(4-amino-7-(piperidin-4-yl)-7H-pyrrolo[2,3-d]pyr-imidin-5-yl)imidazo[1,2-a]-pyridin-8-yl)-3-(4-((4-methyl-piperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea
CID 171090761
1-(5-(4-amino-7-(1-methyl-piperidin-4-yl)-7H-pyrrolo-[2,3-d]pyrimidin-5-yl)imidazo-[1,2-a]pyridin-8-yl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea
CID 171090907
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146177984
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 146178320
N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155253637
(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155253643
N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155253654
(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155253660
(3S)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155253662

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride?
The IUPAC name of 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride (CID 159730002) is 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride.
What is the SMILES notation for 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride?
The canonical SMILES for 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride is CCc1ncc2cc(-c3cc(N)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CCC(C)C4)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CCC(C)C4)ccc3C)cnc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C)C4)ccc3C)cnc2n1.Cl.FC(F)(F)C1CCNC1.
What is the InChIKey of 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride?
The InChIKey is OVINFYWFHJLBJW-FAYOTWMKSA-N. The full InChI is InChI=1S/3C22H25N5O.C16H16N4.C5H8F3N.ClH/c3*1-4-20-23-12-17-9-16(11-24-21(17)26-20)19-10-18(6-5-15(19)3)25-22(28)27-8-7-14(2)13-27;1-3-15-18-9-12-6-11(8-19-16(12)20-15)14-7-13(17)5-4-10(14)2;6-5(7,8)4-1-2-9-3-4;/h3*5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,25,28);4-9H,3,17H2,1-2H3;4,9H,1-3H2;1H/t14-;;;;;/m0...../s1.
What are the key properties of 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride?
3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride has a molecular weight of 1566.34 g/mol, XLogP of 18.03, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;bis(N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide);(3S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-methylpyrrolidine-1-carboxamide;3-(trifluoromethyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 159730002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).