2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C32H35F2N7O5 — CID 121262186

IUPAC2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)[C@H](O)CO)CC1(F)F
InChIInChI=1S/C32H35F2N7O5/c33-32(34)20-41(31(44)26(43)17-42)10-8-28(32)46-27-6-1-21(15-22(27)16-35)30-36-9-7-29(38-30)37-23-2-4-24(5-3-23)39-11-13-40(14-12-39)25-18-45-19-25/h1-7,9,15,25-26,28,42-43H,8,10-14,17-20H2,(H,36,37,38)/t26-,28+/m1/s1
InChIKeyJQFATVHIHUDMQP-IAPPQJPRSA-N
MW635.67 g/mol
LogP2.25
Rot. Bonds9

About 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262186) has the molecular formula C32H35F2N7O5 and a molecular weight of 635.67 g/mol. Its IUPAC name is 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262186
Molecular FormulaC32H35F2N7O5
Molecular Weight635.67 g/mol
Exact Mass635.27
IUPAC Name2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)[C@H](O)CO)CC1(F)F
InChIInChI=1S/C32H35F2N7O5/c33-32(34)20-41(31(44)26(43)17-42)10-8-28(32)46-27-6-1-21(15-22(27)16-35)30-36-9-7-29(38-30)37-23-2-4-24(5-3-23)39-11-13-40(14-12-39)25-18-45-19-25/h1-7,9,15,25-26,28,42-43H,8,10-14,17-20H2,(H,36,37,38)/t26-,28+/m1/s1
InChIKeyJQFATVHIHUDMQP-IAPPQJPRSA-N
XLogP2.25
TPSA147.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262186) is 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)[C@H](O)CO)CC1(F)F.
What is the InChIKey of 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is JQFATVHIHUDMQP-IAPPQJPRSA-N. The full InChI is InChI=1S/C32H35F2N7O5/c33-32(34)20-41(31(44)26(43)17-42)10-8-28(32)46-27-6-1-21(15-22(27)16-35)30-36-9-7-29(38-30)37-23-2-4-24(5-3-23)39-11-13-40(14-12-39)25-18-45-19-25/h1-7,9,15,25-26,28,42-43H,8,10-14,17-20H2,(H,36,37,38)/t26-,28+/m1/s1.
What are the key properties of 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 635.67 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).