propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H31N5O5S — CID 57392380

IUPACpropan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C1CC1
InChIInChI=1S/C23H31N5O5S/c1-14(2)32-23(29)28-11-9-17(10-12-28)33-22-20(16-5-6-16)21(24-13-25-22)27-18-7-8-19(26-15(18)3)34(4,30)31/h7-8,13-14,16-17H,5-6,9-12H2,1-4H3,(H,24,25,27)
InChIKeyXOVWMHBRRJXFFE-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.59
Rot. Bonds7

About propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57392380) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57392380
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Namepropan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C1CC1
InChIInChI=1S/C23H31N5O5S/c1-14(2)32-23(29)28-11-9-17(10-12-28)33-22-20(16-5-6-16)21(24-13-25-22)27-18-7-8-19(26-15(18)3)34(4,30)31/h7-8,13-14,16-17H,5-6,9-12H2,1-4H3,(H,24,25,27)
InChIKeyXOVWMHBRRJXFFE-UHFFFAOYSA-N
XLogP3.59
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57392380) is propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C1CC1.
What is the InChIKey of propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is XOVWMHBRRJXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-14(2)32-23(29)28-11-9-17(10-12-28)33-22-20(16-5-6-16)21(24-13-25-22)27-18-7-8-19(26-15(18)3)34(4,30)31/h7-8,13-14,16-17H,5-6,9-12H2,1-4H3,(H,24,25,27).
What are the key properties of propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57392380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).