(2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C23H25N7O2S — CID 156518841

IUPAC(2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESC[C@H]1CN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)CCN1S(C)(=O)=O
InChIInChI=1S/C23H25N7O2S/c1-16-12-28(7-8-29(16)33(2,31)32)20-10-21(26-15-25-20)30-19-9-18(4-3-17(19)11-27-30)23(14-24)13-22(23)5-6-22/h3-4,9-11,15-16H,5-8,12-13H2,1-2H3/t16-,23+/m0/s1
InChIKeyCQMIEBVUXPIALF-QMHKHESXSA-N
MW463.57 g/mol
LogP2.23
Rot. Bonds4

About (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

(2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 156518841) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID156518841
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name(2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESC[C@H]1CN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)CCN1S(C)(=O)=O
InChIInChI=1S/C23H25N7O2S/c1-16-12-28(7-8-29(16)33(2,31)32)20-10-21(26-15-25-20)30-19-9-18(4-3-17(19)11-27-30)23(14-24)13-22(23)5-6-22/h3-4,9-11,15-16H,5-8,12-13H2,1-2H3/t16-,23+/m0/s1
InChIKeyCQMIEBVUXPIALF-QMHKHESXSA-N
XLogP2.23
TPSA108.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 156518841) is (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is C[C@H]1CN(c2cc(-n3ncc4ccc([C@]5(C#N)CC56CC6)cc43)ncn2)CCN1S(C)(=O)=O.
What is the InChIKey of (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is CQMIEBVUXPIALF-QMHKHESXSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-16-12-28(7-8-29(16)33(2,31)32)20-10-21(26-15-25-20)30-19-9-18(4-3-17(19)11-27-30)23(14-24)13-22(23)5-6-22/h3-4,9-11,15-16H,5-8,12-13H2,1-2H3/t16-,23+/m0/s1.
What are the key properties of (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
(2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 463.57 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 (2S)-2-[1-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 156518841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).