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

C40H54N12O2 — CID 86346135

IUPAC1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCN(C)CC5)c4)c4ccccc43)cn12
InChIInChI=1S/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/t28-,33-,34+/m0/s1
InChIKeyUFPGZZSQHJAWBE-VEYDHLCMSA-N
MW734.95 g/mol
LogP5.81
Rot. Bonds9

About 1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 86346135) has the molecular formula C40H54N12O2 and a molecular weight of 734.95 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID86346135
Molecular FormulaC40H54N12O2
Molecular Weight734.95 g/mol
Exact Mass734.45
IUPAC Name1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCN(C)CC5)c4)c4ccccc43)cn12
InChIInChI=1S/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/t28-,33-,34+/m0/s1
InChIKeyUFPGZZSQHJAWBE-VEYDHLCMSA-N
XLogP5.81
TPSA125.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86346135) is 1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCN(C)CC5)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is UFPGZZSQHJAWBE-VEYDHLCMSA-N. The full InChI is InChI=1S/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/t28-,33-,34+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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 734.95 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-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 86346135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).