4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one

C15H16ClF2N5O2 — CID 176974716

IUPAC4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)[nH]c(=O)c12
InChIInChI=1S/C15H16ClF2N5O2/c16-11-9(18)10-8(13(24)21-11)12(19)22-14(20-10)25-6-15-2-1-3-23(15)5-7(17)4-15/h7H,1-6H2,(H,21,24)(H2,19,20,22)/t7-,15+/m1/s1
InChIKeyOKZWWAOUNAFAOL-MLXNANBUSA-N
MW371.78 g/mol
LogP1.65
Rot. Bonds3

About 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one

4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176974716) has the molecular formula C15H16ClF2N5O2 and a molecular weight of 371.78 g/mol. Its IUPAC name is 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID176974716
Molecular FormulaC15H16ClF2N5O2
Molecular Weight371.78 g/mol
Exact Mass371.10
IUPAC Name4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)[nH]c(=O)c12
InChIInChI=1S/C15H16ClF2N5O2/c16-11-9(18)10-8(13(24)21-11)12(19)22-14(20-10)25-6-15-2-1-3-23(15)5-7(17)4-15/h7H,1-6H2,(H,21,24)(H2,19,20,22)/t7-,15+/m1/s1
InChIKeyOKZWWAOUNAFAOL-MLXNANBUSA-N
XLogP1.65
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

4-(azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one
CID 166533355
4-[2,4-Dimethyl-4-(methylamino)pyrrolidin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,7-dimethylpyrido[4,3-d]pyrimidin-5-one
CID 170572090
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(methylamino)-7-tributylstannyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974348
CID 176974366
CID 176974366
7-chloro-4-(ethylamino)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974824
7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(methylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974864
4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176974415

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 176974716) is 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one is Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)[nH]c(=O)c12.
What is the InChIKey of 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is OKZWWAOUNAFAOL-MLXNANBUSA-N. The full InChI is InChI=1S/C15H16ClF2N5O2/c16-11-9(18)10-8(13(24)21-11)12(19)22-14(20-10)25-6-15-2-1-3-23(15)5-7(17)4-15/h7H,1-6H2,(H,21,24)(H2,19,20,22)/t7-,15+/m1/s1.
What are the key properties of 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one?
4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 371.78 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176974716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).