1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea

C33H39F3N10O — CID 134564823

IUPAC1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea
SMILESCN1CC2CCC1CN2Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(NC5CCNCC5)ncc4c3)n(C)n2)cc1C(F)(F)F
InChIInChI=1S/C33H39F3N10O/c1-44-18-26-7-6-25(44)19-46(26)17-21-3-5-24(14-27(21)33(34,35)36)40-32(47)42-30-15-29(45(2)43-30)20-4-8-28-22(13-20)16-38-31(41-28)39-23-9-11-37-12-10-23/h3-5,8,13-16,23,25-26,37H,6-7,9-12,17-19H2,1-2H3,(H,38,39,41)(H2,40,42,43,47)
InChIKeyKDVPWIOXOIJSDN-UHFFFAOYSA-N
MW648.74 g/mol
LogP5.14
Rot. Bonds7

About 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea

1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea (PubChem CID 134564823) has the molecular formula C33H39F3N10O and a molecular weight of 648.74 g/mol. Its IUPAC name is 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea
PubChem CID134564823
Molecular FormulaC33H39F3N10O
Molecular Weight648.74 g/mol
Exact Mass648.33
IUPAC Name1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea
SMILESCN1CC2CCC1CN2Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(NC5CCNCC5)ncc4c3)n(C)n2)cc1C(F)(F)F
InChIInChI=1S/C33H39F3N10O/c1-44-18-26-7-6-25(44)19-46(26)17-21-3-5-24(14-27(21)33(34,35)36)40-32(47)42-30-15-29(45(2)43-30)20-4-8-28-22(13-20)16-38-31(41-28)39-23-9-11-37-12-10-23/h3-5,8,13-16,23,25-26,37H,6-7,9-12,17-19H2,1-2H3,(H,38,39,41)(H2,40,42,43,47)
InChIKeyKDVPWIOXOIJSDN-UHFFFAOYSA-N
XLogP5.14
TPSA115.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea (CID 134564823) is 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea is CN1CC2CCC1CN2Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(NC5CCNCC5)ncc4c3)n(C)n2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea?
The InChIKey is KDVPWIOXOIJSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N10O/c1-44-18-26-7-6-25(44)19-46(26)17-21-3-5-24(14-27(21)33(34,35)36)40-32(47)42-30-15-29(45(2)43-30)20-4-8-28-22(13-20)16-38-31(41-28)39-23-9-11-37-12-10-23/h3-5,8,13-16,23,25-26,37H,6-7,9-12,17-19H2,1-2H3,(H,38,39,41)(H2,40,42,43,47).
What are the key properties of 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea?
1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea has a molecular weight of 648.74 g/mol, XLogP of 5.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 134564823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).