(2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol

C26H36ClFN6O — CID 161011955

IUPAC(2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(O)[C@@H](CN4CCN(C)CC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C26H36ClFN6O/c1-18-3-6-23-24(18)25(30-17-29-23)33-11-13-34(14-12-33)26(35)20(16-32-9-7-31(2)8-10-32)19-4-5-21(27)22(28)15-19/h4-5,15,17-18,20,26,35H,3,6-14,16H2,1-2H3/t18-,20+,26?/m1/s1
InChIKeyTXFUUXSFANQIFL-JLKOPLJZSA-N
MW503.07 g/mol
LogP2.79
Rot. Bonds6

About (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol

(2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol (PubChem CID 161011955) has the molecular formula C26H36ClFN6O and a molecular weight of 503.07 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol
PubChem CID161011955
Molecular FormulaC26H36ClFN6O
Molecular Weight503.07 g/mol
Exact Mass502.26
IUPAC Name(2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(O)[C@@H](CN4CCN(C)CC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C26H36ClFN6O/c1-18-3-6-23-24(18)25(30-17-29-23)33-11-13-34(14-12-33)26(35)20(16-32-9-7-31(2)8-10-32)19-4-5-21(27)22(28)15-19/h4-5,15,17-18,20,26,35H,3,6-14,16H2,1-2H3/t18-,20+,26?/m1/s1
InChIKeyTXFUUXSFANQIFL-JLKOPLJZSA-N
XLogP2.79
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.07
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol?
The IUPAC name of (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol (CID 161011955) is (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol.
What is the SMILES notation for (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol?
The canonical SMILES for (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol is C[C@@H]1CCc2ncnc(N3CCN(C(O)[C@@H](CN4CCN(C)CC4)c4ccc(Cl)c(F)c4)CC3)c21.
What is the InChIKey of (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol?
The InChIKey is TXFUUXSFANQIFL-JLKOPLJZSA-N. The full InChI is InChI=1S/C26H36ClFN6O/c1-18-3-6-23-24(18)25(30-17-29-23)33-11-13-34(14-12-33)26(35)20(16-32-9-7-31(2)8-10-32)19-4-5-21(27)22(28)15-19/h4-5,15,17-18,20,26,35H,3,6-14,16H2,1-2H3/t18-,20+,26?/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol?
(2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol has a molecular weight of 503.07 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-ol is sourced from PubChem (CID 161011955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).