1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C41H52N10O2 — CID 71603850

IUPAC1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN1CCN(Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)N[C@H]3CC[C@@H](Oc4ccc5nnc(N6CCCCC6)n5c4)c4ccccc43)cc2)CC1
InChIInChI=1S/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/t34-,35+/m0/s1
InChIKeyZVXYBSOXXHRGQE-OIDHKYIRSA-N
MW716.94 g/mol
LogP6.73
Rot. Bonds8

About 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 71603850) has the molecular formula C41H52N10O2 and a molecular weight of 716.94 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID71603850
Molecular FormulaC41H52N10O2
Molecular Weight716.94 g/mol
Exact Mass716.43
IUPAC Name1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCN1CCN(Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)N[C@H]3CC[C@@H](Oc4ccc5nnc(N6CCCCC6)n5c4)c4ccccc43)cc2)CC1
InChIInChI=1S/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/t34-,35+/m0/s1
InChIKeyZVXYBSOXXHRGQE-OIDHKYIRSA-N
XLogP6.73
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.94
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 71603850) is 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN1CCN(Cc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)N[C@H]3CC[C@@H](Oc4ccc5nnc(N6CCCCC6)n5c4)c4ccccc43)cc2)CC1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is ZVXYBSOXXHRGQE-OIDHKYIRSA-N. The full InChI is InChI=1S/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/t34-,35+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 716.94 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 71603850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).