(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C25H28N6O — CID 138550516

IUPAC(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESC[C@@H]1[C@@H](C(C)(C)O)CCN1c1cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)ncn1
InChIInChI=1S/C25H28N6O/c1-16-19(23(2,3)32)6-9-30(16)21-11-22(28-15-27-21)31-20-10-18(5-4-17(20)12-29-31)25(14-26)13-24(25)7-8-24/h4-5,10-12,15-16,19,32H,6-9,13H2,1-3H3/t16-,19+,25-/m1/s1
InChIKeyQEEQAZIZVOESQO-IYJATWDHSA-N
MW428.54 g/mol
LogP3.75
Rot. Bonds4

About (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 138550516) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID138550516
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESC[C@@H]1[C@@H](C(C)(C)O)CCN1c1cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)ncn1
InChIInChI=1S/C25H28N6O/c1-16-19(23(2,3)32)6-9-30(16)21-11-22(28-15-27-21)31-20-10-18(5-4-17(20)12-29-31)25(14-26)13-24(25)7-8-24/h4-5,10-12,15-16,19,32H,6-9,13H2,1-3H3/t16-,19+,25-/m1/s1
InChIKeyQEEQAZIZVOESQO-IYJATWDHSA-N
XLogP3.75
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 138550516) is (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is C[C@@H]1[C@@H](C(C)(C)O)CCN1c1cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)ncn1.
What is the InChIKey of (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is QEEQAZIZVOESQO-IYJATWDHSA-N. The full InChI is InChI=1S/C25H28N6O/c1-16-19(23(2,3)32)6-9-30(16)21-11-22(28-15-27-21)31-20-10-18(5-4-17(20)12-29-31)25(14-26)13-24(25)7-8-24/h4-5,10-12,15-16,19,32H,6-9,13H2,1-3H3/t16-,19+,25-/m1/s1.
What are the key properties of (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 428.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 138550516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).