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

C42H43N9O5 — CID 73296004

IUPAC1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)C(=O)NC5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
InChIInChI=1S/C42H43N9O5/c1-42(2,3)36-25-37(51(49-36)29-10-12-30(13-11-29)55-23-20-50-18-21-54-22-19-50)47-41(53)46-34-14-15-35(32-7-5-4-6-31(32)34)56-38-16-17-43-40(48-38)45-28-9-8-27-26-44-39(52)33(27)24-28/h4-17,24-25H,18-23,26H2,1-3H3,(H,44,52)(H,43,45,48)(H2,46,47,53)
InChIKeyOJQQCSPYLMDJQP-UHFFFAOYSA-N
MW753.86 g/mol
LogP7.25
Rot. Bonds11

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

1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73296004) has the molecular formula C42H43N9O5 and a molecular weight of 753.86 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73296004
Molecular FormulaC42H43N9O5
Molecular Weight753.86 g/mol
Exact Mass753.34
IUPAC Name1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)C(=O)NC5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
InChIInChI=1S/C42H43N9O5/c1-42(2,3)36-25-37(51(49-36)29-10-12-30(13-11-29)55-23-20-50-18-21-54-22-19-50)47-41(53)46-34-14-15-35(32-7-5-4-6-31(32)34)56-38-16-17-43-40(48-38)45-28-9-8-27-26-44-39(52)33(27)24-28/h4-17,24-25H,18-23,26H2,1-3H3,(H,44,52)(H,43,45,48)(H2,46,47,53)
InChIKeyOJQQCSPYLMDJQP-UHFFFAOYSA-N
XLogP7.25
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.86
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-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-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73296004) is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)C(=O)NC5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is OJQQCSPYLMDJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N9O5/c1-42(2,3)36-25-37(51(49-36)29-10-12-30(13-11-29)55-23-20-50-18-21-54-22-19-50)47-41(53)46-34-14-15-35(32-7-5-4-6-31(32)34)56-38-16-17-43-40(48-38)45-28-9-8-27-26-44-39(52)33(27)24-28/h4-17,24-25H,18-23,26H2,1-3H3,(H,44,52)(H,43,45,48)(H2,46,47,53).
What are the key properties of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 753.86 g/mol, XLogP of 7.25, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73296004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).