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

C32H36F2N8O5 — CID 138561148

IUPAC2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H36F2N8O5/c1-45-27-15-22(17-37-30(27)41-12-10-40(11-13-41)23-18-46-19-23)38-32-36-7-4-25(39-32)20-2-3-26(21(14-20)16-35)47-24-5-8-42(9-6-24)31(44)28(43)29(33)34/h2-4,7,14-15,17,23-24,28-29,43H,5-6,8-13,18-19H2,1H3,(H,36,38,39)/t28-/m1/s1
InChIKeyJLEXCAZCMKKCJI-MUUNZHRXSA-N
MW650.69 g/mol
LogP2.68
Rot. Bonds10

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

2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561148) has the molecular formula C32H36F2N8O5 and a molecular weight of 650.69 g/mol. Its IUPAC name is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138561148
Molecular FormulaC32H36F2N8O5
Molecular Weight650.69 g/mol
Exact Mass650.28
IUPAC Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H36F2N8O5/c1-45-27-15-22(17-37-30(27)41-12-10-40(11-13-41)23-18-46-19-23)38-32-36-7-4-25(39-32)20-2-3-26(21(14-20)16-35)47-24-5-8-42(9-6-24)31(44)28(43)29(33)34/h2-4,7,14-15,17,23-24,28-29,43H,5-6,8-13,18-19H2,1H3,(H,36,38,39)/t28-/m1/s1
InChIKeyJLEXCAZCMKKCJI-MUUNZHRXSA-N
XLogP2.68
TPSA149.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138561148) is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1cc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is JLEXCAZCMKKCJI-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H36F2N8O5/c1-45-27-15-22(17-37-30(27)41-12-10-40(11-13-41)23-18-46-19-23)38-32-36-7-4-25(39-32)20-2-3-26(21(14-20)16-35)47-24-5-8-42(9-6-24)31(44)28(43)29(33)34/h2-4,7,14-15,17,23-24,28-29,43H,5-6,8-13,18-19H2,1H3,(H,36,38,39)/t28-/m1/s1.
What are the key properties of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 650.69 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).