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2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one

C29H21ClF2N10O2 — CID 158210915

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cn2c(=O)c1-c1ccccn1.O=c1cc(CCl)nc2ccc(F)cn12
InChIInChI=1S/C20H15FN8O.C9H6ClFN2O/c1-11(27-19-17-18(24-9-23-17)25-10-26-19)16-15(13-4-2-3-7-22-13)20(30)29-8-12(21)5-6-14(29)28-16;10-4-7-3-9(14)13-5-6(11)1-2-8(13)12-7/h2-11H,1H3,(H2,23,24,25,26,27);1-3,5H,4H2/t11-;/m1./s1
InChIKeyGCBKDSZGUZKWBG-RFVHGSKJSA-N
MW615.00 g/mol
LogP4.31
Rot. Bonds5

About 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one

2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 158210915) has the molecular formula C29H21ClF2N10O2 and a molecular weight of 615.00 g/mol. Its IUPAC name is 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID158210915
Molecular FormulaC29H21ClF2N10O2
Molecular Weight615.00 g/mol
Exact Mass614.15
IUPAC Name2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cn2c(=O)c1-c1ccccn1.O=c1cc(CCl)nc2ccc(F)cn12
InChIInChI=1S/C20H15FN8O.C9H6ClFN2O/c1-11(27-19-17-18(24-9-23-17)25-10-26-19)16-15(13-4-2-3-7-22-13)20(30)29-8-12(21)5-6-14(29)28-16;10-4-7-3-9(14)13-5-6(11)1-2-8(13)12-7/h2-11H,1H3,(H2,23,24,25,26,27);1-3,5H,4H2/t11-;/m1./s1
InChIKeyGCBKDSZGUZKWBG-RFVHGSKJSA-N
XLogP4.31
TPSA148.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one (CID 158210915) is 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one is C[C@@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cn2c(=O)c1-c1ccccn1.O=c1cc(CCl)nc2ccc(F)cn12.
What is the InChIKey of 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GCBKDSZGUZKWBG-RFVHGSKJSA-N. The full InChI is InChI=1S/C20H15FN8O.C9H6ClFN2O/c1-11(27-19-17-18(24-9-23-17)25-10-26-19)16-15(13-4-2-3-7-22-13)20(30)29-8-12(21)5-6-14(29)28-16;10-4-7-3-9(14)13-5-6(11)1-2-8(13)12-7/h2-11H,1H3,(H2,23,24,25,26,27);1-3,5H,4H2/t11-;/m1./s1.
What are the key properties of 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one?
2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 615.00 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one;7-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 158210915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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