2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile

C28H36N8O3S — CID 118549510

IUPAC2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIInChI=1S/C28H36N8O3S/c1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19/h12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33)
InChIKeyAGIRNEBXGBDUTB-UHFFFAOYSA-N
MW564.72 g/mol
LogP4.41
Rot. Bonds9

About 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile

2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 118549510) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID118549510
Molecular FormulaC28H36N8O3S
Molecular Weight564.72 g/mol
Exact Mass564.26
IUPAC Name2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIInChI=1S/C28H36N8O3S/c1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19/h12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33)
InChIKeyAGIRNEBXGBDUTB-UHFFFAOYSA-N
XLogP4.41
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile (CID 118549510) is 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile is Cc1cc(Nc2ncc(C#N)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1.
What is the InChIKey of 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is AGIRNEBXGBDUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3S/c1-17(2)40(37,38)27-24(16-36(5)34-27)31-26-20(14-29)15-30-28(33-26)32-23-12-18(3)22(13-25(23)39-21-6-7-21)19-8-10-35(4)11-9-19/h12-13,15-17,19,21H,6-11H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile?
2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 564.72 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118549510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).