bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

C99H116F5N21 — CID 160579331

IUPACbis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCC[C@@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C27H28FN9.4C18H22FN3/c1-3-24(19-4-6-23(28)7-5-19)21-13-29-27(30-14-21)36-10-8-35(9-11-36)26-25-12-20(17-37(25)33-18-31-26)22-15-32-34(2)16-22;4*1-2-17(14-6-8-16(19)9-7-14)15-12-20-18(21-13-15)22-10-4-3-5-11-22/h4-7,12-18,24H,3,8-11H2,1-2H3;4*6-9,12-13,17H,2-5,10-11H2,1H3/t24-;4*17-/m11100/s1
InChIKeyRBOJXUGNFUHSDY-XNLJLTIOSA-N
MW1695.15 g/mol
LogP20.52
Rot. Bonds22

About bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine

bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 160579331) has the molecular formula C99H116F5N21 and a molecular weight of 1695.15 g/mol. Its IUPAC name is bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Namebis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID160579331
Molecular FormulaC99H116F5N21
Molecular Weight1695.15 g/mol
Exact Mass1693.96
IUPAC Namebis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCC[C@@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1
InChIInChI=1S/C27H28FN9.4C18H22FN3/c1-3-24(19-4-6-23(28)7-5-19)21-13-29-27(30-14-21)36-10-8-35(9-11-36)26-25-12-20(17-37(25)33-18-31-26)22-15-32-34(2)16-22;4*1-2-17(14-6-8-16(19)9-7-14)15-12-20-18(21-13-15)22-10-4-3-5-11-22/h4-7,12-18,24H,3,8-11H2,1-2H3;4*6-9,12-13,17H,2-5,10-11H2,1H3/t24-;4*17-/m11100/s1
InChIKeyRBOJXUGNFUHSDY-XNLJLTIOSA-N
XLogP20.52
TPSA196.35 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001695.15
LogP ≤ 520.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 160579331) is bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is CC[C@@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.CC[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1.
What is the InChIKey of bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is RBOJXUGNFUHSDY-XNLJLTIOSA-N. The full InChI is InChI=1S/C27H28FN9.4C18H22FN3/c1-3-24(19-4-6-23(28)7-5-19)21-13-29-27(30-14-21)36-10-8-35(9-11-36)26-25-12-20(17-37(25)33-18-31-26)22-15-32-34(2)16-22;4*1-2-17(14-6-8-16(19)9-7-14)15-12-20-18(21-13-15)22-10-4-3-5-11-22/h4-7,12-18,24H,3,8-11H2,1-2H3;4*6-9,12-13,17H,2-5,10-11H2,1H3/t24-;4*17-/m11100/s1.
What are the key properties of bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine?
bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 1695.15 g/mol, XLogP of 20.52, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(1S)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);bis(5-[(1R)-1-(4-fluorophenyl)propyl]-2-piperidin-1-ylpyrimidine);4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 160579331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).