acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

C26H40FN9O2 — CID 156843273

IUPACacetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(CC2=CNNC2C)C3)CC1.CC#N.CN1CCCC1
InChIInChI=1S/C19H26FN7O2.C5H11N.C2H3N/c1-12(20)18(28)27-6-4-26(5-7-27)17-15-10-25(9-14-8-21-24-13(14)2)11-16(15)22-19(23-17)29-3;1-6-4-2-3-5-6;1-2-3/h8,13,21,24H,1,4-7,9-11H2,2-3H3;2-5H2,1H3;1H3
InChIKeyRFZWFYJNAFEBSZ-UHFFFAOYSA-N
MW529.67 g/mol
LogP1.55
Rot. Bonds5

About acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (PubChem CID 156843273) has the molecular formula C26H40FN9O2 and a molecular weight of 529.67 g/mol. Its IUPAC name is acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
PubChem CID156843273
Molecular FormulaC26H40FN9O2
Molecular Weight529.67 g/mol
Exact Mass529.33
IUPAC Nameacetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(CC2=CNNC2C)C3)CC1.CC#N.CN1CCCC1
InChIInChI=1S/C19H26FN7O2.C5H11N.C2H3N/c1-12(20)18(28)27-6-4-26(5-7-27)17-15-10-25(9-14-8-21-24-13(14)2)11-16(15)22-19(23-17)29-3;1-6-4-2-3-5-6;1-2-3/h8,13,21,24H,1,4-7,9-11H2,2-3H3;2-5H2,1H3;1H3
InChIKeyRFZWFYJNAFEBSZ-UHFFFAOYSA-N
XLogP1.55
TPSA112.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine with MolForge

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Related Compounds

2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156843274
2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 156843310
acetonitrile;2-fluoro-1-[4-(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
CID 156843309
acetonitrile;1-[4-[6-[(2Z)-3-chloro-2-[1-(methylamino)ethenylimino]but-3-enyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;ethane
CID 156843772
Acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine
CID 156843823

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?
The IUPAC name of acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (CID 156843273) is acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.
What is the SMILES notation for acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?
The canonical SMILES for acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(CC2=CNNC2C)C3)CC1.CC#N.CN1CCCC1.
What is the InChIKey of acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?
The InChIKey is RFZWFYJNAFEBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN7O2.C5H11N.C2H3N/c1-12(20)18(28)27-6-4-26(5-7-27)17-15-10-25(9-14-8-21-24-13(14)2)11-16(15)22-19(23-17)29-3;1-6-4-2-3-5-6;1-2-3/h8,13,21,24H,1,4-7,9-11H2,2-3H3;2-5H2,1H3;1H3.
What are the key properties of acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?
acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 529.67 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-fluoro-1-[4-[2-methoxy-6-[(3-methyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 156843273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).