[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C28H29F2N7O2 — CID 139296275

IUPAC[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncccn1)CC2
InChIInChI=1S/C28H29F2N7O2/c1-16(2)15-39-24-7-4-6-17(3)25(24)37-26(18-12-21(30)23(13-20(18)29)34-27(31)38)19-14-36(11-8-22(19)35-37)28-32-9-5-10-33-28/h4-7,9-10,12-13,16H,8,11,14-15H2,1-3H3,(H3,31,34,38)
InChIKeyARBDEHNWFCNODI-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.00
Rot. Bonds7

About [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296275) has the molecular formula C28H29F2N7O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296275
Molecular FormulaC28H29F2N7O2
Molecular Weight533.58 g/mol
Exact Mass533.24
IUPAC Name[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncccn1)CC2
InChIInChI=1S/C28H29F2N7O2/c1-16(2)15-39-24-7-4-6-17(3)25(24)37-26(18-12-21(30)23(13-20(18)29)34-27(31)38)19-14-36(11-8-22(19)35-37)28-32-9-5-10-33-28/h4-7,9-10,12-13,16H,8,11,14-15H2,1-3H3,(H3,31,34,38)
InChIKeyARBDEHNWFCNODI-UHFFFAOYSA-N
XLogP5.00
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea with MolForge

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Related Compounds

3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Pyrazolo[3,4-d]pyrimidine 7
CID 6539958
N~4~-Methyl-N~2~-[2-Methyl-1-(2-Phenoxyphenyl)-1h-Indol-6-Yl]pyrimidine-2,4-Diamine
CID 121005806
7-(difluoromethyl)-N-(2-ethoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3158179
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
1-(2-(2-morpholinopyrimidin-4-yloxy)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
CID 16119000
N-[2-[2-[4-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 56945493
N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 56945495
(R)-1-(4-{3-methoxy-4-[7-(2-methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperidin-1-yl)-propan-2-ol
CID 56945611
N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 56945612
1-Fluoro-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 56945613

Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296275) is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncccn1)CC2.
What is the InChIKey of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is ARBDEHNWFCNODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2/c1-16(2)15-39-24-7-4-6-17(3)25(24)37-26(18-12-21(30)23(13-20(18)29)34-27(31)38)19-14-36(11-8-22(19)35-37)28-32-9-5-10-33-28/h4-7,9-10,12-13,16H,8,11,14-15H2,1-3H3,(H3,31,34,38).
What are the key properties of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 533.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).