5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine

C29H36ClF2N9O3 — CID 163646402

IUPAC5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine
SMILES[H]/N=N/N(C=C)C[C@H](C)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5COC5)CC4)nc3OCC(C)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H36ClF2N9O3/c1-4-40(38-33)14-19(2)44-26-11-20(5-6-24(26)30)21-12-34-28(35-13-21)36-25-15-41(37-27(25)43-18-29(3,31)32)22-7-9-39(10-8-22)23-16-42-17-23/h4-6,11-13,15,19,22-23,33H,1,7-10,14,16-18H2,2-3H3,(H,34,35,36)/b38-33+/t19-/m0/s1
InChIKeyIIOURBNUFURQIM-ZHMZTQEVSA-N
MW632.12 g/mol
LogP5.97
Rot. Bonds14

About 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 163646402) has the molecular formula C29H36ClF2N9O3 and a molecular weight of 632.12 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine
PubChem CID163646402
Molecular FormulaC29H36ClF2N9O3
Molecular Weight632.12 g/mol
Exact Mass631.26
IUPAC Name5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine
SMILES[H]/N=N/N(C=C)C[C@H](C)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5COC5)CC4)nc3OCC(C)(F)F)nc2)ccc1Cl
InChIInChI=1S/C29H36ClF2N9O3/c1-4-40(38-33)14-19(2)44-26-11-20(5-6-24(26)30)21-12-34-28(35-13-21)36-25-15-41(37-27(25)43-18-29(3,31)32)22-7-9-39(10-8-22)23-16-42-17-23/h4-6,11-13,15,19,22-23,33H,1,7-10,14,16-18H2,2-3H3,(H,34,35,36)/b38-33+/t19-/m0/s1
InChIKeyIIOURBNUFURQIM-ZHMZTQEVSA-N
XLogP5.97
TPSA126.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine (CID 163646402) is 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine is [H]/N=N/N(C=C)C[C@H](C)Oc1cc(-c2cnc(Nc3cn(C4CCN(C5COC5)CC4)nc3OCC(C)(F)F)nc2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is IIOURBNUFURQIM-ZHMZTQEVSA-N. The full InChI is InChI=1S/C29H36ClF2N9O3/c1-4-40(38-33)14-19(2)44-26-11-20(5-6-24(26)30)21-12-34-28(35-13-21)36-25-15-41(37-27(25)43-18-29(3,31)32)22-7-9-39(10-8-22)23-16-42-17-23/h4-6,11-13,15,19,22-23,33H,1,7-10,14,16-18H2,2-3H3,(H,34,35,36)/b38-33+/t19-/m0/s1.
What are the key properties of 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine?
5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 632.12 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[(2S)-1-[diazenyl(ethenyl)amino]propan-2-yl]oxyphenyl]-N-[3-(2,2-difluoropropoxy)-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 163646402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).