2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C33H35F2N9O4 — CID 138561187

IUPAC2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)C#N)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H35F2N9O4/c1-21(16-36)31(45)44-10-8-28(33(34,35)20-44)48-27-5-3-22(15-23(27)17-37)25-7-9-38-32(39-25)41-29-6-4-26(30(40-29)46-2)43-13-11-42(12-14-43)24-18-47-19-24/h3-7,9,15,21,24,28H,8,10-14,18-20H2,1-2H3,(H,38,39,40,41)
InChIKeyLONVRKNILPJIJA-UHFFFAOYSA-N
MW659.70 g/mol
LogP3.46
Rot. Bonds9

About 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561187) has the molecular formula C33H35F2N9O4 and a molecular weight of 659.70 g/mol. Its IUPAC name is 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138561187
Molecular FormulaC33H35F2N9O4
Molecular Weight659.70 g/mol
Exact Mass659.28
IUPAC Name2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)C#N)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C33H35F2N9O4/c1-21(16-36)31(45)44-10-8-28(33(34,35)20-44)48-27-5-3-22(15-23(27)17-37)25-7-9-38-32(39-25)41-29-6-4-26(30(40-29)46-2)43-13-11-42(12-14-43)24-18-47-19-24/h3-7,9,15,21,24,28H,8,10-14,18-20H2,1-2H3,(H,38,39,40,41)
InChIKeyLONVRKNILPJIJA-UHFFFAOYSA-N
XLogP3.46
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561187) is 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)C(C)C#N)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is LONVRKNILPJIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N9O4/c1-21(16-36)31(45)44-10-8-28(33(34,35)20-44)48-27-5-3-22(15-23(27)17-37)25-7-9-38-32(39-25)41-29-6-4-26(30(40-29)46-2)43-13-11-42(12-14-43)24-18-47-19-24/h3-7,9,15,21,24,28H,8,10-14,18-20H2,1-2H3,(H,38,39,40,41).
What are the key properties of 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 659.70 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-cyanopropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).