acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine

C27H37ClFN9O2 — CID 156843665

About acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine

acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (PubChem CID 156843665) has the molecular formula C27H37ClFN9O2 and a molecular weight of 574.11 g/mol. Its IUPAC name is acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 156843665
• Molecular Formula: C27H37ClFN9O2
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.27
• IUPAC Name: acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(N)ncc2Cl)C3)CC1.CC#N.CN1CCCC1
• InChI: InChI=1S/C20H23ClFN7O2.C5H11N.C2H3N/c1-12(22)19(30)29-5-3-28(4-6-29)18-14-10-27(11-16(14)25-20(26-18)31-2)9-13-7-17(23)24-8-15(13)21;1-6-4-2-3-5-6;1-2-3/h7-8H,1,3-6,9-11H2,2H3,(H2,23,24);2-5H2,1H3;1H3
• InChIKey: AJHNRFOWTOODNY-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 127.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.11
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine (CID 156843665) is acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The canonical SMILES for acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(N)ncc2Cl)C3)CC1.CC#N.CN1CCCC1.

What is the InChIKey of acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

The InChIKey is AJHNRFOWTOODNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O2.C5H11N.C2H3N/c1-12(22)19(30)29-5-3-28(4-6-29)18-14-10-27(11-16(14)25-20(26-18)31-2)9-13-7-17(23)24-8-15(13)21;1-6-4-2-3-5-6;1-2-3/h7-8H,1,3-6,9-11H2,2H3,(H2,23,24);2-5H2,1H3;1H3.

What are the key properties of acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine?

acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 574.11 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[6-[(2-amino-5-chloro-4-pyridinyl)methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 156843665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).