1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C41H42N10O5 — CID 73297080

IUPAC1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)nc2)n1
InChIInChI=1S/C41H42N10O5/c1-41(2,3)34-24-35(51(49-34)28-10-13-37(43-25-28)55-21-18-50-16-19-54-20-17-50)47-40(53)46-31-11-12-33(30-7-5-4-6-29(30)31)56-38-14-15-42-39(48-38)44-27-9-8-26-22-36(52)45-32(26)23-27/h4-15,23-25H,16-22H2,1-3H3,(H,45,52)(H,42,44,48)(H2,46,47,53)
InChIKeyAQKVJQFKLCIABA-UHFFFAOYSA-N
MW754.85 g/mol
LogP6.89
Rot. Bonds11

About 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73297080) has the molecular formula C41H42N10O5 and a molecular weight of 754.85 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73297080
Molecular FormulaC41H42N10O5
Molecular Weight754.85 g/mol
Exact Mass754.33
IUPAC Name1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)nc2)n1
InChIInChI=1S/C41H42N10O5/c1-41(2,3)34-24-35(51(49-34)28-10-13-37(43-25-28)55-21-18-50-16-19-54-20-17-50)47-40(53)46-31-11-12-33(30-7-5-4-6-29(30)31)56-38-14-15-42-39(48-38)44-27-9-8-26-22-36(52)45-32(26)23-27/h4-15,23-25H,16-22H2,1-3H3,(H,45,52)(H,42,44,48)(H2,46,47,53)
InChIKeyAQKVJQFKLCIABA-UHFFFAOYSA-N
XLogP6.89
TPSA169.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73297080) is 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)nc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is AQKVJQFKLCIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N10O5/c1-41(2,3)34-24-35(51(49-34)28-10-13-37(43-25-28)55-21-18-50-16-19-54-20-17-50)47-40(53)46-31-11-12-33(30-7-5-4-6-29(30)31)56-38-14-15-42-39(48-38)44-27-9-8-26-22-36(52)45-32(26)23-27/h4-15,23-25H,16-22H2,1-3H3,(H,45,52)(H,42,44,48)(H2,46,47,53).
What are the key properties of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 754.85 g/mol, XLogP of 6.89, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73297080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).