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

C31H35F2N9O5 — CID 138561226

IUPAC2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCOc1nc(Nc2nccc(-c3cnc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H35F2N9O5/c1-45-29-24(41-12-10-40(11-13-41)21-17-46-18-21)2-3-25(38-29)39-31-35-7-4-23(37-31)20-14-19(15-34)28(36-16-20)47-22-5-8-42(9-6-22)30(44)26(43)27(32)33/h2-4,7,14,16,21-22,26-27,43H,5-6,8-13,17-18H2,1H3,(H,35,37,38,39)/t26-/m1/s1
InChIKeyQMMLTBAAISPTPN-AREMUKBSSA-N
MW651.68 g/mol
LogP2.07
Rot. Bonds10

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

2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 138561226) has the molecular formula C31H35F2N9O5 and a molecular weight of 651.68 g/mol. Its IUPAC name is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID138561226
Molecular FormulaC31H35F2N9O5
Molecular Weight651.68 g/mol
Exact Mass651.27
IUPAC Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCOc1nc(Nc2nccc(-c3cnc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H35F2N9O5/c1-45-29-24(41-12-10-40(11-13-41)21-17-46-18-21)2-3-25(38-29)39-31-35-7-4-23(37-31)20-14-19(15-34)28(36-16-20)47-22-5-8-42(9-6-22)30(44)26(43)27(32)33/h2-4,7,14,16,21-22,26-27,43H,5-6,8-13,17-18H2,1H3,(H,35,37,38,39)/t26-/m1/s1
InChIKeyQMMLTBAAISPTPN-AREMUKBSSA-N
XLogP2.07
TPSA162.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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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-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 138561226) is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is COc1nc(Nc2nccc(-c3cnc(OC4CCN(C(=O)[C@H](O)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is QMMLTBAAISPTPN-AREMUKBSSA-N. The full InChI is InChI=1S/C31H35F2N9O5/c1-45-29-24(41-12-10-40(11-13-41)21-17-46-18-21)2-3-25(38-29)39-31-35-7-4-23(37-31)20-14-19(15-34)28(36-16-20)47-22-5-8-42(9-6-22)30(44)26(43)27(32)33/h2-4,7,14,16,21-22,26-27,43H,5-6,8-13,17-18H2,1H3,(H,35,37,38,39)/t26-/m1/s1.
What are the key properties of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 651.68 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 138561226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).