1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C36H33N9O3 — CID 73296756

IUPAC1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)cn1
InChIInChI=1S/C36H33N9O3/c1-36(2,3)30-20-31(45(44-30)24-10-14-32(47-4)39-21-24)42-35(46)41-28-12-13-29(26-8-6-5-7-25(26)28)48-33-16-18-38-34(43-33)40-23-9-11-27-22(19-23)15-17-37-27/h5-21,37H,1-4H3,(H,38,40,43)(H2,41,42,46)
InChIKeyRQVLOUXWVWPIMN-UHFFFAOYSA-N
MW639.72 g/mol
LogP8.18
Rot. Bonds8

About 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73296756) has the molecular formula C36H33N9O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73296756
Molecular FormulaC36H33N9O3
Molecular Weight639.72 g/mol
Exact Mass639.27
IUPAC Name1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)cn1
InChIInChI=1S/C36H33N9O3/c1-36(2,3)30-20-31(45(44-30)24-10-14-32(47-4)39-21-24)42-35(46)41-28-12-13-29(26-8-6-5-7-25(26)28)48-33-16-18-38-34(43-33)40-23-9-11-27-22(19-23)15-17-37-27/h5-21,37H,1-4H3,(H,38,40,43)(H2,41,42,46)
InChIKeyRQVLOUXWVWPIMN-UHFFFAOYSA-N
XLogP8.18
TPSA143.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73296756) is 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is RQVLOUXWVWPIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N9O3/c1-36(2,3)30-20-31(45(44-30)24-10-14-32(47-4)39-21-24)42-35(46)41-28-12-13-29(26-8-6-5-7-25(26)28)48-33-16-18-38-34(43-33)40-23-9-11-27-22(19-23)15-17-37-27/h5-21,37H,1-4H3,(H,38,40,43)(H2,41,42,46).
What are the key properties of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 639.72 g/mol, XLogP of 8.18, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73296756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).