1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea

C26H28N6O2 — CID 11465254

IUPAC1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C26H28N6O2/c1-17-3-2-4-21(15-17)29-26(33)28-20-8-5-18(6-9-20)22-10-7-19(16-32-11-13-34-14-12-32)24-23(22)25(27)31-30-24/h2-10,15H,11-14,16H2,1H3,(H3,27,30,31)(H2,28,29,33)
InChIKeyTWVXVSDWFBDEBO-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.60
Rot. Bonds5

About 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 11465254) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID11465254
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4[nH]nc(N)c34)cc2)c1
InChIInChI=1S/C26H28N6O2/c1-17-3-2-4-21(15-17)29-26(33)28-20-8-5-18(6-9-20)22-10-7-19(16-32-11-13-34-14-12-32)24-23(22)25(27)31-30-24/h2-10,15H,11-14,16H2,1H3,(H3,27,30,31)(H2,28,29,33)
InChIKeyTWVXVSDWFBDEBO-UHFFFAOYSA-N
XLogP4.60
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea (CID 11465254) is 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4[nH]nc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is TWVXVSDWFBDEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17-3-2-4-21(15-17)29-26(33)28-20-8-5-18(6-9-20)22-10-7-19(16-32-11-13-34-14-12-32)24-23(22)25(27)31-30-24/h2-10,15H,11-14,16H2,1H3,(H3,27,30,31)(H2,28,29,33).
What are the key properties of 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 456.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 11465254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).