5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile

C32H35F3N8O4 — CID 138561312

IUPAC5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](F)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H35F3N8O4/c1-45-30-25(42-14-12-41(13-15-42)22-18-46-19-22)3-5-27(39-30)40-32-37-9-6-24(38-32)20-2-4-26(21(16-20)17-36)47-23-7-10-43(11-8-23)31(44)28(33)29(34)35/h2-6,9,16,22-23,28-29H,7-8,10-15,18-19H2,1H3,(H,37,38,39,40)/t28-/m1/s1
InChIKeyHGUZAPKBATWNLN-MUUNZHRXSA-N
MW652.68 g/mol
LogP3.66
Rot. Bonds10

About 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile

5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 138561312) has the molecular formula C32H35F3N8O4 and a molecular weight of 652.68 g/mol. Its IUPAC name is 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID138561312
Molecular FormulaC32H35F3N8O4
Molecular Weight652.68 g/mol
Exact Mass652.27
IUPAC Name5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](F)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H35F3N8O4/c1-45-30-25(42-14-12-41(13-15-42)22-18-46-19-22)3-5-27(39-30)40-32-37-9-6-24(38-32)20-2-4-26(21(16-20)17-36)47-23-7-10-43(11-8-23)31(44)28(33)29(34)35/h2-6,9,16,22-23,28-29H,7-8,10-15,18-19H2,1H3,(H,37,38,39,40)/t28-/m1/s1
InChIKeyHGUZAPKBATWNLN-MUUNZHRXSA-N
XLogP3.66
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile (CID 138561312) is 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@H](F)C(F)F)CC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is HGUZAPKBATWNLN-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35F3N8O4/c1-45-30-25(42-14-12-41(13-15-42)22-18-46-19-22)3-5-27(39-30)40-32-37-9-6-24(38-32)20-2-4-26(21(16-20)17-36)47-23-7-10-43(11-8-23)31(44)28(33)29(34)35/h2-6,9,16,22-23,28-29H,7-8,10-15,18-19H2,1H3,(H,37,38,39,40)/t28-/m1/s1.
What are the key properties of 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 652.68 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-[(2S)-2,3,3-trifluoropropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 138561312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).