[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

C18H21N7OS — CID 505770

IUPAC[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCSc1ncc(C(=O)N2CCN(C)CC2)c(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C18H21N7OS/c1-24-5-7-25(8-6-24)17(26)14-11-19-18(27-2)22-16(14)21-13-4-3-12-10-20-23-15(12)9-13/h3-4,9-11H,5-8H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyIGTSBJGXGZLTOE-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.21
Rot. Bonds4

About [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone

[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 505770) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID505770
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCSc1ncc(C(=O)N2CCN(C)CC2)c(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C18H21N7OS/c1-24-5-7-25(8-6-24)17(26)14-11-19-18(27-2)22-16(14)21-13-4-3-12-10-20-23-15(12)9-13/h3-4,9-11H,5-8H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyIGTSBJGXGZLTOE-UHFFFAOYSA-N
XLogP2.21
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 505770) is [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is CSc1ncc(C(=O)N2CCN(C)CC2)c(Nc2ccc3cn[nH]c3c2)n1.
What is the InChIKey of [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IGTSBJGXGZLTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-24-5-7-25(8-6-24)17(26)14-11-19-18(27-2)22-16(14)21-13-4-3-12-10-20-23-15(12)9-13/h3-4,9-11H,5-8H2,1-2H3,(H,20,23)(H,19,21,22).
What are the key properties of [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 383.48 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 505770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).