2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile

C30H34F2N6O3 — CID 138561436

IUPAC2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(C4CCN(C[C@H](O)CO)CC4)c3)n2)ccc1OC1CCNCC1(F)F
InChIInChI=1S/C30H34F2N6O3/c31-30(32)19-34-10-7-28(30)41-27-5-4-22(14-23(27)16-33)26-6-11-35-29(37-26)36-24-3-1-2-21(15-24)20-8-12-38(13-9-20)17-25(40)18-39/h1-6,11,14-15,20,25,28,34,39-40H,7-10,12-13,17-19H2,(H,35,36,37)/t25-,28?/m0/s1
InChIKeyBCPXJPKXVDSSPA-ALLRNTDFSA-N
MW564.64 g/mol
LogP3.67
Rot. Bonds9

About 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile

2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561436) has the molecular formula C30H34F2N6O3 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
PubChem CID138561436
Molecular FormulaC30H34F2N6O3
Molecular Weight564.64 g/mol
Exact Mass564.27
IUPAC Name2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(C4CCN(C[C@H](O)CO)CC4)c3)n2)ccc1OC1CCNCC1(F)F
InChIInChI=1S/C30H34F2N6O3/c31-30(32)19-34-10-7-28(30)41-27-5-4-22(14-23(27)16-33)26-6-11-35-29(37-26)36-24-3-1-2-21(15-24)20-8-12-38(13-9-20)17-25(40)18-39/h1-6,11,14-15,20,25,28,34,39-40H,7-10,12-13,17-19H2,(H,35,36,37)/t25-,28?/m0/s1
InChIKeyBCPXJPKXVDSSPA-ALLRNTDFSA-N
XLogP3.67
TPSA126.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 138561436) is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cccc(C4CCN(C[C@H](O)CO)CC4)c3)n2)ccc1OC1CCNCC1(F)F.
What is the InChIKey of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is BCPXJPKXVDSSPA-ALLRNTDFSA-N. The full InChI is InChI=1S/C30H34F2N6O3/c31-30(32)19-34-10-7-28(30)41-27-5-4-22(14-23(27)16-33)26-6-11-35-29(37-26)36-24-3-1-2-21(15-24)20-8-12-38(13-9-20)17-25(40)18-39/h1-6,11,14-15,20,25,28,34,39-40H,7-10,12-13,17-19H2,(H,35,36,37)/t25-,28?/m0/s1.
What are the key properties of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?
2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 564.64 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[2-[3-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).