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

C21H29N5O5S — CID 57392378

IUPACpropan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)cnc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-8-6-16(7-9-26)31-20-15(4)19(23-12-24-20)25-18-14(3)10-17(11-22-18)32(5,28)29/h10-13,16H,6-9H2,1-5H3,(H,22,23,24,25)
InChIKeyKVKXUDOKQOIWMV-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.02
Rot. Bonds6

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

propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57392378) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57392378
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Namepropan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)cnc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-8-6-16(7-9-26)31-20-15(4)19(23-12-24-20)25-18-14(3)10-17(11-22-18)32(5,28)29/h10-13,16H,6-9H2,1-5H3,(H,22,23,24,25)
InChIKeyKVKXUDOKQOIWMV-UHFFFAOYSA-N
XLogP3.02
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.02
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-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57392378) is propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1cc(S(C)(=O)=O)cnc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KVKXUDOKQOIWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-8-6-16(7-9-26)31-20-15(4)19(23-12-24-20)25-18-14(3)10-17(11-22-18)32(5,28)29/h10-13,16H,6-9H2,1-5H3,(H,22,23,24,25).
What are the key properties of propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.02, 6 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-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57392378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).