4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile

C24H22N6O — CID 118652680

IUPAC4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc(-c5ccc(C#N)cc5)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C24H22N6O/c1-15-12-30(13-16(2)31-15)23-10-22(26-14-27-23)24-20-9-19(7-8-21(20)28-29-24)18-5-3-17(11-25)4-6-18/h3-10,14-16H,12-13H2,1-2H3,(H,28,29)/t15-,16+
InChIKeyMQZRDCHHKVOHJL-IYBDPMFKSA-N
MW410.48 g/mol
LogP4.17
Rot. Bonds3

About 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile

4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile (PubChem CID 118652680) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
PubChem CID118652680
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc(-c5ccc(C#N)cc5)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C24H22N6O/c1-15-12-30(13-16(2)31-15)23-10-22(26-14-27-23)24-20-9-19(7-8-21(20)28-29-24)18-5-3-17(11-25)4-6-18/h3-10,14-16H,12-13H2,1-2H3,(H,28,29)/t15-,16+
InChIKeyMQZRDCHHKVOHJL-IYBDPMFKSA-N
XLogP4.17
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile (CID 118652680) is 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile is C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(-c5ccc(C#N)cc5)cc34)ncn2)C[C@H](C)O1.
What is the InChIKey of 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile?
The InChIKey is MQZRDCHHKVOHJL-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H22N6O/c1-15-12-30(13-16(2)31-15)23-10-22(26-14-27-23)24-20-9-19(7-8-21(20)28-29-24)18-5-3-17(11-25)4-6-18/h3-10,14-16H,12-13H2,1-2H3,(H,28,29)/t15-,16+.
What are the key properties of 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile?
4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile has a molecular weight of 410.48 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile is sourced from PubChem (CID 118652680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).