1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C42H44N10O5 — CID 144581995

IUPAC1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]nc(OCCN6CCOCC6)c5c4)n3)c3ccccc23)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C42H44N10O5/c1-3-4-7-29-27-38(52(50-29)30-11-13-31(54-2)14-12-30)46-42(53)45-35-16-17-37(33-9-6-5-8-32(33)35)57-39-18-19-43-41(47-39)44-28-10-15-36-34(26-28)40(49-48-36)56-25-22-51-20-23-55-24-21-51/h5-6,8-19,26-27H,3-4,7,20-25H2,1-2H3,(H,48,49)(H,43,44,47)(H2,45,46,53)
InChIKeyQXOWAJRYEAKVCV-UHFFFAOYSA-N
MW768.88 g/mol
LogP7.93
Rot. Bonds15

About 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 144581995) has the molecular formula C42H44N10O5 and a molecular weight of 768.88 g/mol. Its IUPAC name is 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID144581995
Molecular FormulaC42H44N10O5
Molecular Weight768.88 g/mol
Exact Mass768.35
IUPAC Name1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]nc(OCCN6CCOCC6)c5c4)n3)c3ccccc23)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C42H44N10O5/c1-3-4-7-29-27-38(52(50-29)30-11-13-31(54-2)14-12-30)46-42(53)45-35-16-17-37(33-9-6-5-8-32(33)35)57-39-18-19-43-41(47-39)44-28-10-15-36-34(26-28)40(49-48-36)56-25-22-51-20-23-55-24-21-51/h5-6,8-19,26-27H,3-4,7,20-25H2,1-2H3,(H,48,49)(H,43,44,47)(H2,45,46,53)
InChIKeyQXOWAJRYEAKVCV-UHFFFAOYSA-N
XLogP7.93
TPSA165.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.88
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea with MolForge

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Related Compounds

1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 90004599
1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144581972
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 136970219
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73296752
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315465
3-bromo-5-[[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 130207121
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 159271009
N-[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]-3-(2-morpholin-4-ylethoxy)-1H-indazol-5-amine
CID 90004998
1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73295660
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144581991
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315348
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 137045433

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 144581995) is 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]nc(OCCN6CCOCC6)c5c4)n3)c3ccccc23)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is QXOWAJRYEAKVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O5/c1-3-4-7-29-27-38(52(50-29)30-11-13-31(54-2)14-12-30)46-42(53)45-35-16-17-37(33-9-6-5-8-32(33)35)57-39-18-19-43-41(47-39)44-28-10-15-36-34(26-28)40(49-48-36)56-25-22-51-20-23-55-24-21-51/h5-6,8-19,26-27H,3-4,7,20-25H2,1-2H3,(H,48,49)(H,43,44,47)(H2,45,46,53).
What are the key properties of 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 768.88 g/mol, XLogP of 7.93, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 144581995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).