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

C21H28N6O3 — CID 51038471

IUPAC(1-methylcyclopropyl) 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)OC3(C)CC3)CC2)ncnc1N1Cc2cnn(C)c2C1
InChIInChI=1S/C21H28N6O3/c1-14-18(27-11-15-10-24-25(3)17(15)12-27)22-13-23-19(14)29-16-4-8-26(9-5-16)20(28)30-21(2)6-7-21/h10,13,16H,4-9,11-12H2,1-3H3
InChIKeyNIBDWVOOPNSLJA-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.57
Rot. Bonds4

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

(1-methylcyclopropyl) 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 51038471) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID51038471
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name(1-methylcyclopropyl) 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)OC3(C)CC3)CC2)ncnc1N1Cc2cnn(C)c2C1
InChIInChI=1S/C21H28N6O3/c1-14-18(27-11-15-10-24-25(3)17(15)12-27)22-13-23-19(14)29-16-4-8-26(9-5-16)20(28)30-21(2)6-7-21/h10,13,16H,4-9,11-12H2,1-3H3
InChIKeyNIBDWVOOPNSLJA-UHFFFAOYSA-N
XLogP2.57
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 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 (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) is (1-methylcyclopropyl) 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 (1-methylcyclopropyl) 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 (1-methylcyclopropyl) 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)OC3(C)CC3)CC2)ncnc1N1Cc2cnn(C)c2C1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NIBDWVOOPNSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14-18(27-11-15-10-24-25(3)17(15)12-27)22-13-23-19(14)29-16-4-8-26(9-5-16)20(28)30-21(2)6-7-21/h10,13,16H,4-9,11-12H2,1-3H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
(1-methylcyclopropyl) 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 412.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 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 51038471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).