1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea

C37H40F3N9O3 — CID 75201369

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cnc(NCCO)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H40F3N9O3/c1-3-48-14-16-49(17-15-48)23-26-9-10-28(20-30(26)37(38,39)40)45-36(52)44-27-6-4-5-24(19-27)7-8-25-22-43-35(42-13-18-50)46-33(25)32-21-29-31(47(32)2)11-12-41-34(29)51/h4-6,9-10,19-22,50H,3,11-18,23H2,1-2H3,(H,41,51)(H,42,43,46)(H2,44,45,52)
InChIKeyRXNFILKLGQRWHG-UHFFFAOYSA-N
MW715.78 g/mol
LogP4.37
Rot. Bonds9

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea (PubChem CID 75201369) has the molecular formula C37H40F3N9O3 and a molecular weight of 715.78 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea
PubChem CID75201369
Molecular FormulaC37H40F3N9O3
Molecular Weight715.78 g/mol
Exact Mass715.32
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cnc(NCCO)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C37H40F3N9O3/c1-3-48-14-16-49(17-15-48)23-26-9-10-28(20-30(26)37(38,39)40)45-36(52)44-27-6-4-5-24(19-27)7-8-25-22-43-35(42-13-18-50)46-33(25)32-21-29-31(47(32)2)11-12-41-34(29)51/h4-6,9-10,19-22,50H,3,11-18,23H2,1-2H3,(H,41,51)(H,42,43,46)(H2,44,45,52)
InChIKeyRXNFILKLGQRWHG-UHFFFAOYSA-N
XLogP4.37
TPSA139.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.78
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea?
The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea (CID 75201369) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea.
What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea?
The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3cccc(C#Cc4cnc(NCCO)nc4-c4cc5c(n4C)CCNC5=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea?
The InChIKey is RXNFILKLGQRWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N9O3/c1-3-48-14-16-49(17-15-48)23-26-9-10-28(20-30(26)37(38,39)40)45-36(52)44-27-6-4-5-24(19-27)7-8-25-22-43-35(42-13-18-50)46-33(25)32-21-29-31(47(32)2)11-12-41-34(29)51/h4-6,9-10,19-22,50H,3,11-18,23H2,1-2H3,(H,41,51)(H,42,43,46)(H2,44,45,52).
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea has a molecular weight of 715.78 g/mol, XLogP of 4.37, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-[2-[2-(2-hydroxyethylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 75201369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).