6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine

C27H29N5O — CID 45170289

IUPAC6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine
SMILESCc1ccc(-n2ncc3c2CC(C)(C)CC3NCc2ccc(Oc3ncccn3)cc2)cc1
InChIInChI=1S/C27H29N5O/c1-19-5-9-21(10-6-19)32-25-16-27(2,3)15-24(23(25)18-31-32)30-17-20-7-11-22(12-8-20)33-26-28-13-4-14-29-26/h4-14,18,24,30H,15-17H2,1-3H3
InChIKeyFTRJRMNKXZXXBD-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.57
Rot. Bonds6

About 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine

6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine (PubChem CID 45170289) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine.

Molecular Properties

Compound Name6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine
PubChem CID45170289
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine
SMILESCc1ccc(-n2ncc3c2CC(C)(C)CC3NCc2ccc(Oc3ncccn3)cc2)cc1
InChIInChI=1S/C27H29N5O/c1-19-5-9-21(10-6-19)32-25-16-27(2,3)15-24(23(25)18-31-32)30-17-20-7-11-22(12-8-20)33-26-28-13-4-14-29-26/h4-14,18,24,30H,15-17H2,1-3H3
InChIKeyFTRJRMNKXZXXBD-UHFFFAOYSA-N
XLogP5.57
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine with MolForge

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Related Compounds

4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
CID 45214541
4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenol
CID 45195645
2-(4-acetylphenoxy)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 42454747
N-[(2-fluoro-4-methoxyphenyl)methyl]-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-amine
CID 45176650
(4R)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
CID 42514602
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide
CID 72935886
2-(1,3-benzodioxol-5-yl)-N-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]acetamide
CID 25460962
N-[(4S)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-(methoxymethyl)furan-2-carboxamide
CID 42382856
4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
CID 45200260
(4R)-1-(3-fluorophenyl)-6,6-dimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
CID 42198957
1-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propan-2-ylurea
CID 72900997
1-[(4R)-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propan-2-ylurea
CID 97138121

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine?
The IUPAC name of 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine (CID 45170289) is 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine.
What is the SMILES notation for 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine?
The canonical SMILES for 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine is Cc1ccc(-n2ncc3c2CC(C)(C)CC3NCc2ccc(Oc3ncccn3)cc2)cc1.
What is the InChIKey of 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine?
The InChIKey is FTRJRMNKXZXXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-19-5-9-21(10-6-19)32-25-16-27(2,3)15-24(23(25)18-31-32)30-17-20-7-11-22(12-8-20)33-26-28-13-4-14-29-26/h4-14,18,24,30H,15-17H2,1-3H3.
What are the key properties of 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine?
6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine has a molecular weight of 439.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine is sourced from PubChem (CID 45170289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).