1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile

C22H25N7O2S — CID 138550588

IUPAC1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile
SMILESC[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CCC5)cc43)ncn2)CCN1S(C)(=O)=O
InChIInChI=1S/C22H25N7O2S/c1-16-13-27(8-9-28(16)32(2,30)31)20-11-21(25-15-24-20)29-19-10-18(5-4-17(19)12-26-29)22(14-23)6-3-7-22/h4-5,10-12,15-16H,3,6-9,13H2,1-2H3/t16-/m0/s1
InChIKeyLXHFZVPKDHBPSC-INIZCTEOSA-N
MW451.56 g/mol
LogP2.23
Rot. Bonds4

About 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile

1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile (PubChem CID 138550588) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile
PubChem CID138550588
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile
SMILESC[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CCC5)cc43)ncn2)CCN1S(C)(=O)=O
InChIInChI=1S/C22H25N7O2S/c1-16-13-27(8-9-28(16)32(2,30)31)20-11-21(25-15-24-20)29-19-10-18(5-4-17(19)12-26-29)22(14-23)6-3-7-22/h4-5,10-12,15-16H,3,6-9,13H2,1-2H3/t16-/m0/s1
InChIKeyLXHFZVPKDHBPSC-INIZCTEOSA-N
XLogP2.23
TPSA108.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile (CID 138550588) is 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile is C[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CCC5)cc43)ncn2)CCN1S(C)(=O)=O.
What is the InChIKey of 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile?
The InChIKey is LXHFZVPKDHBPSC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-16-13-27(8-9-28(16)32(2,30)31)20-11-21(25-15-24-20)29-19-10-18(5-4-17(19)12-26-29)22(14-23)6-3-7-22/h4-5,10-12,15-16H,3,6-9,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile?
1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile has a molecular weight of 451.56 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 138550588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).