1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C42H44N10O4 — CID 73295155

IUPAC1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5CCN5CCOCC5)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C42H44N10O4/c1-42(2,3)37-26-38(52(49-37)30-10-12-31(54-4)13-11-30)47-41(53)46-34-14-16-36(33-8-6-5-7-32(33)34)56-39-17-18-43-40(48-39)45-29-9-15-35-28(25-29)27-44-51(35)20-19-50-21-23-55-24-22-50/h5-18,25-27H,19-24H2,1-4H3,(H,43,45,48)(H2,46,47,53)
InChIKeyLGACHOLIGNCDSQ-UHFFFAOYSA-N
MW752.88 g/mol
LogP7.98
Rot. Bonds11

About 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73295155) has the molecular formula C42H44N10O4 and a molecular weight of 752.88 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73295155
Molecular FormulaC42H44N10O4
Molecular Weight752.88 g/mol
Exact Mass752.35
IUPAC Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5CCN5CCOCC5)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C42H44N10O4/c1-42(2,3)37-26-38(52(49-37)30-10-12-31(54-4)13-11-30)47-41(53)46-34-14-16-36(33-8-6-5-7-32(33)34)56-39-17-18-43-40(48-39)45-29-9-15-35-28(25-29)27-44-51(35)20-19-50-21-23-55-24-22-50/h5-18,25-27H,19-24H2,1-4H3,(H,43,45,48)(H2,46,47,53)
InChIKeyLGACHOLIGNCDSQ-UHFFFAOYSA-N
XLogP7.98
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.88
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73295155) is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5CCN5CCOCC5)c4)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is LGACHOLIGNCDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O4/c1-42(2,3)37-26-38(52(49-37)30-10-12-31(54-4)13-11-30)47-41(53)46-34-14-16-36(33-8-6-5-7-32(33)34)56-39-17-18-43-40(48-39)45-29-9-15-35-28(25-29)27-44-51(35)20-19-50-21-23-55-24-22-50/h5-18,25-27H,19-24H2,1-4H3,(H,43,45,48)(H2,46,47,53).
What are the key properties of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 752.88 g/mol, XLogP of 7.98, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73295155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).