5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine

C24H26ClN7 — CID 137430861

IUPAC5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine
SMILESCN1CCC(CNc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)CC1
InChIInChI=1S/C24H26ClN7/c1-32-9-7-15(8-10-32)13-27-24-23(26)29-21(16-5-3-2-4-6-16)22(30-24)17-11-18-14-28-31-20(18)19(25)12-17/h2-6,11-12,14-15H,7-10,13H2,1H3,(H2,26,29)(H,27,30)(H,28,31)
InChIKeyJMKGYTQHDUSRDW-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.68
Rot. Bonds5

About 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine

5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine (PubChem CID 137430861) has the molecular formula C24H26ClN7 and a molecular weight of 447.97 g/mol. Its IUPAC name is 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine
PubChem CID137430861
Molecular FormulaC24H26ClN7
Molecular Weight447.97 g/mol
Exact Mass447.19
IUPAC Name5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine
SMILESCN1CCC(CNc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)CC1
InChIInChI=1S/C24H26ClN7/c1-32-9-7-15(8-10-32)13-27-24-23(26)29-21(16-5-3-2-4-6-16)22(30-24)17-11-18-14-28-31-20(18)19(25)12-17/h2-6,11-12,14-15H,7-10,13H2,1H3,(H2,26,29)(H,27,30)(H,28,31)
InChIKeyJMKGYTQHDUSRDW-UHFFFAOYSA-N
XLogP4.68
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine?
The IUPAC name of 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine (CID 137430861) is 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine.
What is the SMILES notation for 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine?
The canonical SMILES for 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine is CN1CCC(CNc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)CC1.
What is the InChIKey of 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine?
The InChIKey is JMKGYTQHDUSRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7/c1-32-9-7-15(8-10-32)13-27-24-23(26)29-21(16-5-3-2-4-6-16)22(30-24)17-11-18-14-28-31-20(18)19(25)12-17/h2-6,11-12,14-15H,7-10,13H2,1H3,(H2,26,29)(H,27,30)(H,28,31).
What are the key properties of 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine?
5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine has a molecular weight of 447.97 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1H-indazol-5-yl)-3-N-[(1-methylpiperidin-4-yl)methyl]-6-phenylpyrazine-2,3-diamine is sourced from PubChem (CID 137430861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).