5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C31H36FN7O4 — CID 121262249

IUPAC5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C)C[C@@H]1C
InChIInChI=1S/C31H36FN7O4/c1-20-17-37(2)12-13-39(20)25-6-5-23(15-28(25)42-3)35-29-8-10-34-31(36-29)21-4-7-26(22(14-21)16-33)43-27-9-11-38(18-24(27)32)30(41)19-40/h4-8,10,14-15,20,24,27,40H,9,11-13,17-19H2,1-3H3,(H,34,35,36)/t20-,24+,27-/m0/s1
InChIKeyIOQKIZRWPZKGKM-VLUSQRCCSA-N
MW589.67 g/mol
LogP3.22
Rot. Bonds8

About 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 121262249) has the molecular formula C31H36FN7O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID121262249
Molecular FormulaC31H36FN7O4
Molecular Weight589.67 g/mol
Exact Mass589.28
IUPAC Name5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C)C[C@@H]1C
InChIInChI=1S/C31H36FN7O4/c1-20-17-37(2)12-13-39(20)25-6-5-23(15-28(25)42-3)35-29-8-10-34-31(36-29)21-4-7-26(22(14-21)16-33)43-27-9-11-38(18-24(27)32)30(41)19-40/h4-8,10,14-15,20,24,27,40H,9,11-13,17-19H2,1-3H3,(H,34,35,36)/t20-,24+,27-/m0/s1
InChIKeyIOQKIZRWPZKGKM-VLUSQRCCSA-N
XLogP3.22
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 121262249) is 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is COc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C)C[C@@H]1C.
What is the InChIKey of 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is IOQKIZRWPZKGKM-VLUSQRCCSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-20-17-37(2)12-13-39(20)25-6-5-23(15-28(25)42-3)35-29-8-10-34-31(36-29)21-4-7-26(22(14-21)16-33)43-27-9-11-38(18-24(27)32)30(41)19-40/h4-8,10,14-15,20,24,27,40H,9,11-13,17-19H2,1-3H3,(H,34,35,36)/t20-,24+,27-/m0/s1.
What are the key properties of 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 589.67 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2S)-2,4-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 121262249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).