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

C37H35N9O3 — CID 73295154

IUPAC1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5C)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C37H35N9O3/c1-37(2,3)32-21-33(46(44-32)25-11-13-26(48-5)14-12-25)42-36(47)41-29-15-17-31(28-9-7-6-8-27(28)29)49-34-18-19-38-35(43-34)40-24-10-16-30-23(20-24)22-39-45(30)4/h6-22H,1-5H3,(H,38,40,43)(H2,41,42,47)
InChIKeyHWLWBINIXVPIHY-UHFFFAOYSA-N
MW653.75 g/mol
LogP8.19
Rot. Bonds8

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

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73295154) has the molecular formula C37H35N9O3 and a molecular weight of 653.75 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methylindazol-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-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73295154
Molecular FormulaC37H35N9O3
Molecular Weight653.75 g/mol
Exact Mass653.29
IUPAC Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5C)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C37H35N9O3/c1-37(2,3)32-21-33(46(44-32)25-11-13-26(48-5)14-12-25)42-36(47)41-29-15-17-31(28-9-7-6-8-27(28)29)49-34-18-19-38-35(43-34)40-24-10-16-30-23(20-24)22-39-45(30)4/h6-22H,1-5H3,(H,38,40,43)(H2,41,42,47)
InChIKeyHWLWBINIXVPIHY-UHFFFAOYSA-N
XLogP8.19
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-methylindazol-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-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73295154) is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methylindazol-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-methylindazol-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-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5C)c4)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is HWLWBINIXVPIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N9O3/c1-37(2,3)32-21-33(46(44-32)25-11-13-26(48-5)14-12-25)42-36(47)41-29-15-17-31(28-9-7-6-8-27(28)29)49-34-18-19-38-35(43-34)40-24-10-16-30-23(20-24)22-39-45(30)4/h6-22H,1-5H3,(H,38,40,43)(H2,41,42,47).
What are the key properties of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 653.75 g/mol, XLogP of 8.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-methylindazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73295154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).