1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine

C83H86F5N25O — CID 160962835

IUPAC1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine
SMILESCC(O)c1ccc(Nc2ncnc(N3CCN(c4ncc([C@@](C)(N)c5ccc(F)cc5)cn4)CC3)n2)cc1.Fc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CCCC6)n4)CC3)nc2)c(F)c1.Fc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CCCC6)n4)CC3)nc2)cc1F
InChIInChI=1S/2C28H28F2N8.C27H30FN9O/c29-24-8-5-19(14-25(24)30)13-20-16-31-27(32-17-20)37-9-11-38(12-10-37)28-34-18-33-26(36-28)35-23-7-6-21-3-1-2-4-22(21)15-23;29-23-7-5-22(25(30)15-23)13-19-16-31-27(32-17-19)37-9-11-38(12-10-37)28-34-18-33-26(36-28)35-24-8-6-20-3-1-2-4-21(20)14-24;1-18(38)19-3-9-23(10-4-19)34-24-32-17-33-26(35-24)37-13-11-36(12-14-37)25-30-15-21(16-31-25)27(2,29)20-5-7-22(28)8-6-20/h2*5-8,14-18H,1-4,9-13H2,(H,33,34,35,36);3-10,15-18,38H,11-14,29H2,1-2H3,(H,32,33,34,35)/t;;18?,27-/m..0/s1
InChIKeySXFNWTMBFIRZEA-BTUXBDQDSA-N
MW1544.76 g/mol
LogP12.11
Rot. Bonds19

About 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine

1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine (PubChem CID 160962835) has the molecular formula C83H86F5N25O and a molecular weight of 1544.76 g/mol. Its IUPAC name is 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine
PubChem CID160962835
Molecular FormulaC83H86F5N25O
Molecular Weight1544.76 g/mol
Exact Mass1543.74
IUPAC Name1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine
SMILESCC(O)c1ccc(Nc2ncnc(N3CCN(c4ncc([C@@](C)(N)c5ccc(F)cc5)cn4)CC3)n2)cc1.Fc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CCCC6)n4)CC3)nc2)c(F)c1.Fc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CCCC6)n4)CC3)nc2)cc1F
InChIInChI=1S/2C28H28F2N8.C27H30FN9O/c29-24-8-5-19(14-25(24)30)13-20-16-31-27(32-17-20)37-9-11-38(12-10-37)28-34-18-33-26(36-28)35-23-7-6-21-3-1-2-4-22(21)15-23;29-23-7-5-22(25(30)15-23)13-19-16-31-27(32-17-19)37-9-11-38(12-10-37)28-34-18-33-26(36-28)35-24-8-6-20-3-1-2-4-21(20)14-24;1-18(38)19-3-9-23(10-4-19)34-24-32-17-33-26(35-24)37-13-11-36(12-14-37)25-30-15-21(16-31-25)27(2,29)20-5-7-22(28)8-6-20/h2*5-8,14-18H,1-4,9-13H2,(H,33,34,35,36);3-10,15-18,38H,11-14,29H2,1-2H3,(H,32,33,34,35)/t;;18?,27-/m..0/s1
InChIKeySXFNWTMBFIRZEA-BTUXBDQDSA-N
XLogP12.11
TPSA295.13 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.76
LogP ≤ 512.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine (CID 160962835) is 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine is CC(O)c1ccc(Nc2ncnc(N3CCN(c4ncc([C@@](C)(N)c5ccc(F)cc5)cn4)CC3)n2)cc1.Fc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CCCC6)n4)CC3)nc2)c(F)c1.Fc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CCCC6)n4)CC3)nc2)cc1F.
What is the InChIKey of 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine?
The InChIKey is SXFNWTMBFIRZEA-BTUXBDQDSA-N. The full InChI is InChI=1S/2C28H28F2N8.C27H30FN9O/c29-24-8-5-19(14-25(24)30)13-20-16-31-27(32-17-20)37-9-11-38(12-10-37)28-34-18-33-26(36-28)35-23-7-6-21-3-1-2-4-22(21)15-23;29-23-7-5-22(25(30)15-23)13-19-16-31-27(32-17-19)37-9-11-38(12-10-37)28-34-18-33-26(36-28)35-24-8-6-20-3-1-2-4-21(20)14-24;1-18(38)19-3-9-23(10-4-19)34-24-32-17-33-26(35-24)37-13-11-36(12-14-37)25-30-15-21(16-31-25)27(2,29)20-5-7-22(28)8-6-20/h2*5-8,14-18H,1-4,9-13H2,(H,33,34,35,36);3-10,15-18,38H,11-14,29H2,1-2H3,(H,32,33,34,35)/t;;18?,27-/m..0/s1.
What are the key properties of 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine?
1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine has a molecular weight of 1544.76 g/mol, XLogP of 12.11, 19 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanol;4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine;4-[4-[5-[(3,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 160962835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).