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

C25H27N7O — CID 138544188

IUPAC2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESC[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC56CC6)cc43)ncn2)CCN1C1COC1
InChIInChI=1S/C25H27N7O/c1-17-11-30(6-7-31(17)20-12-33-13-20)22-9-23(28-16-27-22)32-21-8-19(3-2-18(21)10-29-32)25(15-26)14-24(25)4-5-24/h2-3,8-10,16-17,20H,4-7,11-14H2,1H3/t17-,25?/m0/s1
InChIKeyRUTMOOPZESVXFA-LFUZPPSTSA-N
MW441.54 g/mol
LogP2.67
Rot. Bonds4

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

2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 138544188) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID138544188
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESC[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC56CC6)cc43)ncn2)CCN1C1COC1
InChIInChI=1S/C25H27N7O/c1-17-11-30(6-7-31(17)20-12-33-13-20)22-9-23(28-16-27-22)32-21-8-19(3-2-18(21)10-29-32)25(15-26)14-24(25)4-5-24/h2-3,8-10,16-17,20H,4-7,11-14H2,1H3/t17-,25?/m0/s1
InChIKeyRUTMOOPZESVXFA-LFUZPPSTSA-N
XLogP2.67
TPSA83.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 138544188) is 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is C[C@H]1CN(c2cc(-n3ncc4ccc(C5(C#N)CC56CC6)cc43)ncn2)CCN1C1COC1.
What is the InChIKey of 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is RUTMOOPZESVXFA-LFUZPPSTSA-N. The full InChI is InChI=1S/C25H27N7O/c1-17-11-30(6-7-31(17)20-12-33-13-20)22-9-23(28-16-27-22)32-21-8-19(3-2-18(21)10-29-32)25(15-26)14-24(25)4-5-24/h2-3,8-10,16-17,20H,4-7,11-14H2,1H3/t17-,25?/m0/s1.
What are the key properties of 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 441.54 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 138544188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).