1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C25H28F3N7O3 — CID 57396885

IUPAC1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1
InChIInChI=1S/C25H28F3N7O3/c1-33-8-10-34(11-9-33)16-2-3-22(38-25(26,27)28)19(14-16)32-24-30-6-4-18(31-24)21-15-17-20(35(21)12-13-36)5-7-29-23(17)37/h2-4,6,14-15,36H,5,7-13H2,1H3,(H,29,37)(H,30,31,32)
InChIKeyIOLZTNBOBLBSNG-UHFFFAOYSA-N
MW531.54 g/mol
LogP2.62
Rot. Bonds7

About 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 57396885) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID57396885
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1
InChIInChI=1S/C25H28F3N7O3/c1-33-8-10-34(11-9-33)16-2-3-22(38-25(26,27)28)19(14-16)32-24-30-6-4-18(31-24)21-15-17-20(35(21)12-13-36)5-7-29-23(17)37/h2-4,6,14-15,36H,5,7-13H2,1H3,(H,29,37)(H,30,31,32)
InChIKeyIOLZTNBOBLBSNG-UHFFFAOYSA-N
XLogP2.62
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 57396885) is 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is IOLZTNBOBLBSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-33-8-10-34(11-9-33)16-2-3-22(38-25(26,27)28)19(14-16)32-24-30-6-4-18(31-24)21-15-17-20(35(21)12-13-36)5-7-29-23(17)37/h2-4,6,14-15,36H,5,7-13H2,1H3,(H,29,37)(H,30,31,32).
What are the key properties of 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 531.54 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 57396885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).