propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H29N5O5S — CID 24739636

IUPACpropan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOc1c(Nc2ccc(SCCO)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C21H29N5O5S/c1-14(2)30-21(28)26-8-6-16(7-9-26)31-20-18(29-3)19(23-13-24-20)25-15-4-5-17(22-12-15)32-11-10-27/h4-5,12-14,16,27H,6-11H2,1-3H3,(H,23,24,25)
InChIKeyCSIMIGKETAGJGJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.10
Rot. Bonds9

About propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 24739636) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID24739636
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Namepropan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOc1c(Nc2ccc(SCCO)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C21H29N5O5S/c1-14(2)30-21(28)26-8-6-16(7-9-26)31-20-18(29-3)19(23-13-24-20)25-15-4-5-17(22-12-15)32-11-10-27/h4-5,12-14,16,27H,6-11H2,1-3H3,(H,23,24,25)
InChIKeyCSIMIGKETAGJGJ-UHFFFAOYSA-N
XLogP3.10
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11648576
propan-2-yl 4-[5-methoxy-6-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11503815
propan-2-yl 4-[6-[(6-isocyano-4-methyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671563
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11547948
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11613117
propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11497516
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57496318
propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[5-hydroxy-6-[(2-methyl-6-methylperoxysulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 161248281
4-[5-cyano-6-[(6-propyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779468
aminomethylidene-[[5-[[5-methoxy-6-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxypyrimidin-4-yl]amino]-6-methyl-2-pyridinyl]iminomethyl]azanium
CID 143605902

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 24739636) is propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is COc1c(Nc2ccc(SCCO)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is CSIMIGKETAGJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-14(2)30-21(28)26-8-6-16(7-9-26)31-20-18(29-3)19(23-13-24-20)25-15-4-5-17(22-12-15)32-11-10-27/h4-5,12-14,16,27H,6-11H2,1-3H3,(H,23,24,25).
What are the key properties of propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[[6-(2-hydroxyethylsulfanyl)-3-pyridinyl]amino]-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 24739636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).