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

C37H35N9O2 — CID 73294813

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5ncn(C)c5c4)n3)c3ccccc23)cc1
InChIInChI=1S/C37H35N9O2/c1-23-10-13-25(14-11-23)46-33(21-32(44-46)37(2,3)4)42-36(47)41-28-16-17-31(27-9-7-6-8-26(27)28)48-34-18-19-38-35(43-34)40-24-12-15-29-30(20-24)45(5)22-39-29/h6-22H,1-5H3,(H,38,40,43)(H2,41,42,47)
InChIKeyHDJDHNITHWVMFJ-UHFFFAOYSA-N
MW637.75 g/mol
LogP8.49
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73294813) has the molecular formula C37H35N9O2 and a molecular weight of 637.75 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73294813
Molecular FormulaC37H35N9O2
Molecular Weight637.75 g/mol
Exact Mass637.29
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5ncn(C)c5c4)n3)c3ccccc23)cc1
InChIInChI=1S/C37H35N9O2/c1-23-10-13-25(14-11-23)46-33(21-32(44-46)37(2,3)4)42-36(47)41-28-16-17-31(27-9-7-6-8-26(27)28)48-34-18-19-38-35(43-34)40-24-12-15-29-30(20-24)45(5)22-39-29/h6-22H,1-5H3,(H,38,40,43)(H2,41,42,47)
InChIKeyHDJDHNITHWVMFJ-UHFFFAOYSA-N
XLogP8.49
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73294813) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5ncn(C)c5c4)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is HDJDHNITHWVMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N9O2/c1-23-10-13-25(14-11-23)46-33(21-32(44-46)37(2,3)4)42-36(47)41-28-16-17-31(27-9-7-6-8-26(27)28)48-34-18-19-38-35(43-34)40-24-12-15-29-30(20-24)45(5)22-39-29/h6-22H,1-5H3,(H,38,40,43)(H2,41,42,47).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 637.75 g/mol, XLogP of 8.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(3-methylbenzimidazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73294813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).