1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C46H52N12O5 — CID 73297081

IUPAC1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5CCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)nc2)n1
InChIInChI=1S/C46H52N12O5/c1-46(2,3)40-29-41(58(54-40)34-9-13-42(48-31-34)62-27-22-56-20-25-61-26-21-56)52-45(59)51-37-10-12-39(36-7-5-4-6-35(36)37)63-43-14-15-47-44(53-43)50-33-8-11-38-32(28-33)30-49-57(38)17-16-55-18-23-60-24-19-55/h4-15,28-31H,16-27H2,1-3H3,(H,47,50,53)(H2,51,52,59)
InChIKeyJMJNNWUSBNQXNX-UHFFFAOYSA-N
MW853.00 g/mol
LogP7.08
Rot. Bonds14

About 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73297081) has the molecular formula C46H52N12O5 and a molecular weight of 853.00 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73297081
Molecular FormulaC46H52N12O5
Molecular Weight853.00 g/mol
Exact Mass852.42
IUPAC Name1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5CCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)nc2)n1
InChIInChI=1S/C46H52N12O5/c1-46(2,3)40-29-41(58(54-40)34-9-13-42(48-31-34)62-27-22-56-20-25-61-26-21-56)52-45(59)51-37-10-12-39(36-7-5-4-6-35(36)37)63-43-14-15-47-44(53-43)50-33-8-11-38-32(28-33)30-49-57(38)17-16-55-18-23-60-24-19-55/h4-15,28-31H,16-27H2,1-3H3,(H,47,50,53)(H2,51,52,59)
InChIKeyJMJNNWUSBNQXNX-UHFFFAOYSA-N
XLogP7.08
TPSA170.87 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.00
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-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-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73297081) is 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5CCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)nc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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 JMJNNWUSBNQXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N12O5/c1-46(2,3)40-29-41(58(54-40)34-9-13-42(48-31-34)62-27-22-56-20-25-61-26-21-56)52-45(59)51-37-10-12-39(36-7-5-4-6-35(36)37)63-43-14-15-47-44(53-43)50-33-8-11-38-32(28-33)30-49-57(38)17-16-55-18-23-60-24-19-55/h4-15,28-31H,16-27H2,1-3H3,(H,47,50,53)(H2,51,52,59).
What are the key properties of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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 853.00 g/mol, XLogP of 7.08, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]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 73297081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).