propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H27N5O5S — CID 59566499

IUPACpropan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)cnc43)ncn2)CC1
InChIInChI=1S/C21H27N5O5S/c1-14(2)30-21(27)25-7-5-16(6-8-25)31-19-11-18(23-13-24-19)26-9-4-15-10-17(32(3,28)29)12-22-20(15)26/h10-14,16H,4-9H2,1-3H3
InChIKeySOXUSHHPIKSXQZ-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.36
Rot. Bonds5

About propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59566499) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59566499
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Namepropan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)cnc43)ncn2)CC1
InChIInChI=1S/C21H27N5O5S/c1-14(2)30-21(27)25-7-5-16(6-8-25)31-19-11-18(23-13-24-19)26-9-4-15-10-17(32(3,28)29)12-22-20(15)26/h10-14,16H,4-9H2,1-3H3
InChIKeySOXUSHHPIKSXQZ-UHFFFAOYSA-N
XLogP2.36
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59566499) is propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cc(N3CCc4cc(S(C)(=O)=O)cnc43)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is SOXUSHHPIKSXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-14(2)30-21(27)25-7-5-16(6-8-25)31-19-11-18(23-13-24-19)26-9-4-15-10-17(32(3,28)29)12-22-20(15)26/h10-14,16H,4-9H2,1-3H3.
What are the key properties of propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59566499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).