4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol

C81H89F3N30O3 — CID 158313967

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol (PubChem CID 158313967) has the molecular formula C81H89F3N30O3 and a molecular weight of 1587.80 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol.

Molecular Properties

• Compound Name: 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol
• PubChem CID: 158313967
• Molecular Formula: C81H89F3N30O3
• Molecular Weight: 1587.80 g/mol
• Exact Mass: 1586.77
• IUPAC Name: 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol
• SMILES: FC1(F)CN(Cc2cccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)c2)C1.Fc1ccc(Nc2cnc(N3CCN(c4ncnc(Nc5ccc(N6CCOCC6)cc5)n4)CC3)nc2)cc1.OC(c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(CC5CNCCO5)c4)n3)CC2)nc1
• InChI: InChI=1S/C28H29F2N9.C27H29FN10O.C26H31N11O2/c29-28(30)18-37(19-28)17-22-7-4-8-24(14-22)35-25-33-20-34-27(36-25)39-11-9-38(10-12-39)26-31-15-23(16-32-26)13-21-5-2-1-3-6-21;28-20-1-3-21(4-2-20)33-23-17-29-26(30-18-23)37-9-11-38(12-10-37)27-32-19-31-25(35-27)34-22-5-7-24(8-6-22)36-13-15-39-16-14-36;38-23(19-4-2-1-3-5-19)20-12-28-25(29-13-20)35-7-9-36(10-8-35)26-31-18-30-24(34-26)33-21-14-32-37(16-21)17-22-15-27-6-11-39-22/h1-8,14-16,20H,9-13,17-19H2,(H,33,34,35,36);1-8,17-19,33H,9-16H2,(H,31,32,34,35);1-5,12-14,16,18,22-23,27,38H,6-11,15,17H2,(H,30,31,33,34)
• InChIKey: GOAIDDMKPULAIO-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 335.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1587.80
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol?

The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol (CID 158313967) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol.

What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol?

The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol is FC1(F)CN(Cc2cccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)c2)C1.Fc1ccc(Nc2cnc(N3CCN(c4ncnc(Nc5ccc(N6CCOCC6)cc5)n4)CC3)nc2)cc1.OC(c1ccccc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(CC5CNCCO5)c4)n3)CC2)nc1.

What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol?

The InChIKey is GOAIDDMKPULAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9.C27H29FN10O.C26H31N11O2/c29-28(30)18-37(19-28)17-22-7-4-8-24(14-22)35-25-33-20-34-27(36-25)39-11-9-38(10-12-39)26-31-15-23(16-32-26)13-21-5-2-1-3-6-21;28-20-1-3-21(4-2-20)33-23-17-29-26(30-18-23)37-9-11-38(12-10-37)27-32-19-31-25(35-27)34-22-5-7-24(8-6-22)36-13-15-39-16-14-36;38-23(19-4-2-1-3-5-19)20-12-28-25(29-13-20)35-7-9-36(10-8-35)26-31-18-30-24(34-26)33-21-14-32-37(16-21)17-22-15-27-6-11-39-22/h1-8,14-16,20H,9-13,17-19H2,(H,33,34,35,36);1-8,17-19,33H,9-16H2,(H,31,32,34,35);1-5,12-14,16,18,22-23,27,38H,6-11,15,17H2,(H,30,31,33,34).

What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol?

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol has a molecular weight of 1587.80 g/mol, XLogP of 8.22, 23 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-1,3,5-triazin-2-amine;[2-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanol is sourced from PubChem (CID 158313967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).