1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine

C25H28N6 — CID 143082460

IUPAC1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine
SMILESCC1CNC(CNc2nn(-c3ccnc(NCc4ccccc4)c3)c3ccccc23)C1
InChIInChI=1S/C25H28N6/c1-18-13-20(27-15-18)17-29-25-22-9-5-6-10-23(22)31(30-25)21-11-12-26-24(14-21)28-16-19-7-3-2-4-8-19/h2-12,14,18,20,27H,13,15-17H2,1H3,(H,26,28)(H,29,30)
InChIKeyIBHRREVHTXCKHN-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.44
Rot. Bonds7

About 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine

1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine (PubChem CID 143082460) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine.

Molecular Properties

Compound Name1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine
PubChem CID143082460
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine
SMILESCC1CNC(CNc2nn(-c3ccnc(NCc4ccccc4)c3)c3ccccc23)C1
InChIInChI=1S/C25H28N6/c1-18-13-20(27-15-18)17-29-25-22-9-5-6-10-23(22)31(30-25)21-11-12-26-24(14-21)28-16-19-7-3-2-4-8-19/h2-12,14,18,20,27H,13,15-17H2,1H3,(H,26,28)(H,29,30)
InChIKeyIBHRREVHTXCKHN-UHFFFAOYSA-N
XLogP4.44
TPSA66.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine?
The IUPAC name of 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine (CID 143082460) is 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine.
What is the SMILES notation for 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine?
The canonical SMILES for 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine is CC1CNC(CNc2nn(-c3ccnc(NCc4ccccc4)c3)c3ccccc23)C1.
What is the InChIKey of 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine?
The InChIKey is IBHRREVHTXCKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c1-18-13-20(27-15-18)17-29-25-22-9-5-6-10-23(22)31(30-25)21-11-12-26-24(14-21)28-16-19-7-3-2-4-8-19/h2-12,14,18,20,27H,13,15-17H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine?
1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine has a molecular weight of 412.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)-4-pyridinyl]-N-[(4-methylpyrrolidin-2-yl)methyl]indazol-3-amine is sourced from PubChem (CID 143082460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).