2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine

C43H50F2N12O — CID 176671049

IUPAC2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(CN2CCC(Nc3nc(N)c4c(C)cc(Cc5cc(F)c(CN6CCC(Nc7nc(N)c8c(C)cc(C)nc8n7)CC6)c(F)c5)nc4n3)CC2)cc1
InChIInChI=1S/C43H50F2N12O/c1-24-17-26(3)48-40-36(24)38(46)52-42(54-40)50-30-11-15-57(16-12-30)23-33-34(44)20-28(21-35(33)45)19-31-18-25(2)37-39(47)53-43(55-41(37)49-31)51-29-9-13-56(14-10-29)22-27-5-7-32(58-4)8-6-27/h5-8,17-18,20-21,29-30H,9-16,19,22-23H2,1-4H3,(H3,46,48,50,52,54)(H3,47,49,51,53,55)
InChIKeyUFGCVQOBJGJTKR-UHFFFAOYSA-N
MW788.95 g/mol
LogP6.48
Rot. Bonds11

About 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine

2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 176671049) has the molecular formula C43H50F2N12O and a molecular weight of 788.95 g/mol. Its IUPAC name is 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID176671049
Molecular FormulaC43H50F2N12O
Molecular Weight788.95 g/mol
Exact Mass788.42
IUPAC Name2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(CN2CCC(Nc3nc(N)c4c(C)cc(Cc5cc(F)c(CN6CCC(Nc7nc(N)c8c(C)cc(C)nc8n7)CC6)c(F)c5)nc4n3)CC2)cc1
InChIInChI=1S/C43H50F2N12O/c1-24-17-26(3)48-40-36(24)38(46)52-42(54-40)50-30-11-15-57(16-12-30)23-33-34(44)20-28(21-35(33)45)19-31-18-25(2)37-39(47)53-43(55-41(37)49-31)51-29-9-13-56(14-10-29)22-27-5-7-32(58-4)8-6-27/h5-8,17-18,20-21,29-30H,9-16,19,22-23H2,1-4H3,(H3,46,48,50,52,54)(H3,47,49,51,53,55)
InChIKeyUFGCVQOBJGJTKR-UHFFFAOYSA-N
XLogP6.48
TPSA169.15 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

7-(4-Methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 2817025
2-[[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methylamino]ethanol
CID 16735967
(2S,6R)-4-[7-(4-methoxyphenyl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl]-2,6-dimethylmorpholine
CID 16736981
2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine
CID 155534378
(3S)-4-[7-(4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,8-naphthyridin-4-yl]-3-methylmorpholine
CID 168298782
N,N-diethyl-N''-{6-fluoro-2-[(E)-2-(4-methoxyphenyl)vinyl]quinazolin-4-yl}propane-1,3-diamine
CID 121453120
N-[6-fluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121459818
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 25033251
4-[4-(4-fluorophenoxy)phenyl]-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]quinazolin-2-amine
CID 56960071
(3S)-4-[7-(3-fluoro-4-methoxyphenyl)-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 57441885
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyaniline
CID 57441922
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]propan-2-amine
CID 57441970

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine (CID 176671049) is 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine is COc1ccc(CN2CCC(Nc3nc(N)c4c(C)cc(Cc5cc(F)c(CN6CCC(Nc7nc(N)c8c(C)cc(C)nc8n7)CC6)c(F)c5)nc4n3)CC2)cc1.
What is the InChIKey of 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is UFGCVQOBJGJTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F2N12O/c1-24-17-26(3)48-40-36(24)38(46)52-42(54-40)50-30-11-15-57(16-12-30)23-33-34(44)20-28(21-35(33)45)19-31-18-25(2)37-39(47)53-43(55-41(37)49-31)51-29-9-13-56(14-10-29)22-27-5-7-32(58-4)8-6-27/h5-8,17-18,20-21,29-30H,9-16,19,22-23H2,1-4H3,(H3,46,48,50,52,54)(H3,47,49,51,53,55).
What are the key properties of 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine?
2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 788.95 g/mol, XLogP of 6.48, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[[4-[[4-amino-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-yl]methyl]-2,6-difluorophenyl]methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 176671049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).