acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine

C24H43N7O3 — CID 156843180

IUPACacetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine
SMILESCC#N.CCCN(C)CC.COc1nc2c(c(N3CCNCC3)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H25N5O3.C6H15N.C2H3N/c1-16(2,3)24-15(22)21-9-11-12(10-21)18-14(23-4)19-13(11)20-7-5-17-6-8-20;1-4-6-7(3)5-2;1-2-3/h17H,5-10H2,1-4H3;4-6H2,1-3H3;1H3
InChIKeyFJSBMSSPKFQNPM-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.02
Rot. Bonds5

About acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine

acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine (PubChem CID 156843180) has the molecular formula C24H43N7O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine
PubChem CID156843180
Molecular FormulaC24H43N7O3
Molecular Weight477.65 g/mol
Exact Mass477.34
IUPAC Nameacetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine
SMILESCC#N.CCCN(C)CC.COc1nc2c(c(N3CCNCC3)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H25N5O3.C6H15N.C2H3N/c1-16(2,3)24-15(22)21-9-11-12(10-21)18-14(23-4)19-13(11)20-7-5-17-6-8-20;1-4-6-7(3)5-2;1-2-3/h17H,5-10H2,1-4H3;4-6H2,1-3H3;1H3
InChIKeyFJSBMSSPKFQNPM-UHFFFAOYSA-N
XLogP3.02
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine?
The IUPAC name of acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine (CID 156843180) is acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine.
What is the SMILES notation for acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine?
The canonical SMILES for acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine is CC#N.CCCN(C)CC.COc1nc2c(c(N3CCNCC3)n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine?
The InChIKey is FJSBMSSPKFQNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3.C6H15N.C2H3N/c1-16(2,3)24-15(22)21-9-11-12(10-21)18-14(23-4)19-13(11)20-7-5-17-6-8-20;1-4-6-7(3)5-2;1-2-3/h17H,5-10H2,1-4H3;4-6H2,1-3H3;1H3.
What are the key properties of acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine?
acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine has a molecular weight of 477.65 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 2-methoxy-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;N-ethyl-N-methylpropan-1-amine is sourced from PubChem (CID 156843180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).