1-[3-tert-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

C43H46N8O4 — CID 73295832

IUPAC1-[3-tert-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
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)CCC5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
InChIInChI=1S/C43H46N8O4/c1-43(2,3)38-28-39(51(49-38)32-13-15-33(16-14-32)54-26-23-50-21-24-53-25-22-50)47-42(52)46-36-17-18-37(35-10-5-4-9-34(35)36)55-40-19-20-44-41(48-40)45-31-12-11-29-7-6-8-30(29)27-31/h4-5,9-20,27-28H,6-8,21-26H2,1-3H3,(H,44,45,48)(H2,46,47,52)
InChIKeyVGYKFYWQDGVSRW-UHFFFAOYSA-N
MW738.89 g/mol
LogP8.49
Rot. Bonds11

About 1-[3-tert-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

1-[3-tert-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 (PubChem CID 73295832) has the molecular formula C43H46N8O4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 1-[3-tert-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.

Molecular Properties

Compound Name1-[3-tert-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
PubChem CID73295832
Molecular FormulaC43H46N8O4
Molecular Weight738.89 g/mol
Exact Mass738.36
IUPAC Name1-[3-tert-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
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)CCC5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
InChIInChI=1S/C43H46N8O4/c1-43(2,3)38-28-39(51(49-38)32-13-15-33(16-14-32)54-26-23-50-21-24-53-25-22-50)47-42(52)46-36-17-18-37(35-10-5-4-9-34(35)36)55-40-19-20-44-41(48-40)45-31-12-11-29-7-6-8-30(29)27-31/h4-5,9-20,27-28H,6-8,21-26H2,1-3H3,(H,44,45,48)(H2,46,47,52)
InChIKeyVGYKFYWQDGVSRW-UHFFFAOYSA-N
XLogP8.49
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-tert-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-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?
The IUPAC name of 1-[3-tert-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 73295832) is 1-[3-tert-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.
What is the SMILES notation for 1-[3-tert-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?
The canonical SMILES for 1-[3-tert-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 is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)CCC5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1.
What is the InChIKey of 1-[3-tert-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?
The InChIKey is VGYKFYWQDGVSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N8O4/c1-43(2,3)38-28-39(51(49-38)32-13-15-33(16-14-32)54-26-23-50-21-24-53-25-22-50)47-42(52)46-36-17-18-37(35-10-5-4-9-34(35)36)55-40-19-20-44-41(48-40)45-31-12-11-29-7-6-8-30(29)27-31/h4-5,9-20,27-28H,6-8,21-26H2,1-3H3,(H,44,45,48)(H2,46,47,52).
What are the key properties of 1-[3-tert-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?
1-[3-tert-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 has a molecular weight of 738.89 g/mol, XLogP of 8.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-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 is sourced from PubChem (CID 73295832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).