N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine

C49H51F6N15 — CID 142858431

IUPACN-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine
SMILESCCN(CC)CCCc1cc(Nc2nn(CN3CCN(CCCc4cc(Nc5[nH]nc6ncccc56)nc(-c5ccccc5C(F)(F)F)n4)CC3)c3ncccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C49H51F6N15/c1-3-67(4-2)23-11-13-32-30-41(61-44(58-32)35-16-6-8-20-39(35)49(53,54)55)63-46-37-18-10-22-57-47(37)70(66-46)31-69-27-25-68(26-28-69)24-12-14-33-29-40(62-45-36-17-9-21-56-42(36)64-65-45)60-43(59-33)34-15-5-7-19-38(34)48(50,51)52/h5-10,15-22,29-30H,3-4,11-14,23-28,31H2,1-2H3,(H,58,61,63,66)(H2,56,59,60,62,64,65)
InChIKeyAXAPYAFPBUBGLG-UHFFFAOYSA-N
MW964.04 g/mol
LogP9.62
Rot. Bonds18

About N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine

N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine (PubChem CID 142858431) has the molecular formula C49H51F6N15 and a molecular weight of 964.04 g/mol. Its IUPAC name is N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine
PubChem CID142858431
Molecular FormulaC49H51F6N15
Molecular Weight964.04 g/mol
Exact Mass963.44
IUPAC NameN-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine
SMILESCCN(CC)CCCc1cc(Nc2nn(CN3CCN(CCCc4cc(Nc5[nH]nc6ncccc56)nc(-c5ccccc5C(F)(F)F)n4)CC3)c3ncccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C49H51F6N15/c1-3-67(4-2)23-11-13-32-30-41(61-44(58-32)35-16-6-8-20-39(35)49(53,54)55)63-46-37-18-10-22-57-47(37)70(66-46)31-69-27-25-68(26-28-69)24-12-14-33-29-40(62-45-36-17-9-21-56-42(36)64-65-45)60-43(59-33)34-15-5-7-19-38(34)48(50,51)52/h5-10,15-22,29-30H,3-4,11-14,23-28,31H2,1-2H3,(H,58,61,63,66)(H2,56,59,60,62,64,65)
InChIKeyAXAPYAFPBUBGLG-UHFFFAOYSA-N
XLogP9.62
TPSA157.62 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.04
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine with MolForge

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Related Compounds

Ly-2584702
CID 25118925
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
1-[1-({4-[3-phenyl-5-(1H-1,2,4-triazol-3-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11421183
N-methyl-6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 11664023
VU2957
CID 134191471
7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005
3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748
7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-7-(2,3,5,6-tetrafluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)pyrazolo[1,5-a]pyrimidine
CID 49836854

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine?
The IUPAC name of N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine (CID 142858431) is N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine.
What is the SMILES notation for N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine?
The canonical SMILES for N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine is CCN(CC)CCCc1cc(Nc2nn(CN3CCN(CCCc4cc(Nc5[nH]nc6ncccc56)nc(-c5ccccc5C(F)(F)F)n4)CC3)c3ncccc23)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine?
The InChIKey is AXAPYAFPBUBGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51F6N15/c1-3-67(4-2)23-11-13-32-30-41(61-44(58-32)35-16-6-8-20-39(35)49(53,54)55)63-46-37-18-10-22-57-47(37)70(66-46)31-69-27-25-68(26-28-69)24-12-14-33-29-40(62-45-36-17-9-21-56-42(36)64-65-45)60-43(59-33)34-15-5-7-19-38(34)48(50,51)52/h5-10,15-22,29-30H,3-4,11-14,23-28,31H2,1-2H3,(H,58,61,63,66)(H2,56,59,60,62,64,65).
What are the key properties of N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine?
N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine has a molecular weight of 964.04 g/mol, XLogP of 9.62, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(diethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[[4-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridin-3-amine is sourced from PubChem (CID 142858431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).