1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C40H39N11O5 — CID 137045436

IUPAC1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]c(C(=O)N6CCOCC6)c5c4)n3)c3ccccc23)cn1
InChIInChI=1S/C40H39N11O5/c1-40(2,3)32-22-33(51(49-32)25-10-14-34(54-4)42-23-25)45-39(53)44-29-12-13-31(27-8-6-5-7-26(27)29)56-35-15-16-41-38(46-35)43-24-9-11-30-28(21-24)36(48-47-30)37(52)50-17-19-55-20-18-50/h5-16,21-23H,17-20H2,1-4H3,(H,47,48)(H,41,43,46)(H2,44,45,53)
InChIKeyDGJNSNHNZJVEFO-UHFFFAOYSA-N
MW753.82 g/mol
LogP7.05
Rot. Bonds9

About 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 137045436) has the molecular formula C40H39N11O5 and a molecular weight of 753.82 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]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-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID137045436
Molecular FormulaC40H39N11O5
Molecular Weight753.82 g/mol
Exact Mass753.31
IUPAC Name1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]c(C(=O)N6CCOCC6)c5c4)n3)c3ccccc23)cn1
InChIInChI=1S/C40H39N11O5/c1-40(2,3)32-22-33(51(49-32)25-10-14-34(54-4)42-23-25)45-39(53)44-29-12-13-31(27-8-6-5-7-26(27)29)56-35-15-16-41-38(46-35)43-24-9-11-30-28(21-24)36(48-47-30)37(52)50-17-19-55-20-18-50/h5-16,21-23H,17-20H2,1-4H3,(H,47,48)(H,41,43,46)(H2,44,45,53)
InChIKeyDGJNSNHNZJVEFO-UHFFFAOYSA-N
XLogP7.05
TPSA186.33 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.82
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]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-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 137045436) is 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]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-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]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-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]c(C(=O)N6CCOCC6)c5c4)n3)c3ccccc23)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is DGJNSNHNZJVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N11O5/c1-40(2,3)32-22-33(51(49-32)25-10-14-34(54-4)42-23-25)45-39(53)44-29-12-13-31(27-8-6-5-7-26(27)29)56-35-15-16-41-38(46-35)43-24-9-11-30-28(21-24)36(48-47-30)37(52)50-17-19-55-20-18-50/h5-16,21-23H,17-20H2,1-4H3,(H,47,48)(H,41,43,46)(H2,44,45,53).
What are the key properties of 1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 753.82 g/mol, XLogP of 7.05, 9 rotatable bonds, 4 hydrogen bond donors, and 12 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-[[3-(morpholine-4-carbonyl)-2H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 137045436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).