tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H30N6O3 — CID 51038247

IUPACtert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)(C)C)CC2)ncnc1N1Cc2cnn(C)c2C1
InChIInChI=1S/C21H30N6O3/c1-14-18(27-11-15-10-24-25(5)17(15)12-27)22-13-23-19(14)29-16-6-8-26(9-7-16)20(28)30-21(2,3)4/h10,13,16H,6-9,11-12H2,1-5H3
InChIKeyLBXPXKXZBRPTPZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 51038247) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID51038247
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Nametert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)OC(C)(C)C)CC2)ncnc1N1Cc2cnn(C)c2C1
InChIInChI=1S/C21H30N6O3/c1-14-18(27-11-15-10-24-25(5)17(15)12-27)22-13-23-19(14)29-16-6-8-26(9-7-16)20(28)30-21(2,3)4/h10,13,16H,6-9,11-12H2,1-5H3
InChIKeyLBXPXKXZBRPTPZ-UHFFFAOYSA-N
XLogP2.82
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1-methylcyclopropyl) 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 51038471
tert-butyl 4-(5-methyl-6-piperazin-1-ylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 135219469
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895
tert-butyl 4-(5-iodopyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 67529349
propan-2-yl 4-[5-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 90152487
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 90774753
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl 4-[6-[4-(2,2-dihydroxy-1,3,2-dioxathiolan-4-yl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67517114
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58487753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 51038247) is tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(OC2CCN(C(=O)OC(C)(C)C)CC2)ncnc1N1Cc2cnn(C)c2C1.
What is the InChIKey of tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is LBXPXKXZBRPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-14-18(27-11-15-10-24-25(5)17(15)12-27)22-13-23-19(14)29-16-6-8-26(9-7-16)20(28)30-21(2,3)4/h10,13,16H,6-9,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 51038247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).