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

C17H20ClF2N5O2 — CID 176974824

IUPAC7-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
SMILESCCNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)[nH]c(=O)c12
InChIInChI=1S/C17H20ClF2N5O2/c1-2-21-14-10-12(11(20)13(18)23-15(10)26)22-16(24-14)27-8-17-4-3-5-25(17)7-9(19)6-17/h9H,2-8H2,1H3,(H,23,26)(H,21,22,24)/t9-,17+/m1/s1
InChIKeyYFEFWVJPLLPIKT-XLFHBGCDSA-N
MW399.83 g/mol
LogP2.50
Rot. Bonds5

About 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

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 (PubChem CID 176974824) has the molecular formula C17H20ClF2N5O2 and a molecular weight of 399.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID176974824
Molecular FormulaC17H20ClF2N5O2
Molecular Weight399.83 g/mol
Exact Mass399.13
IUPAC Name7-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
SMILESCCNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)[nH]c(=O)c12
InChIInChI=1S/C17H20ClF2N5O2/c1-2-21-14-10-12(11(20)13(18)23-15(10)26)22-16(24-14)27-8-17-4-3-5-25(17)7-9(19)6-17/h9H,2-8H2,1H3,(H,23,26)(H,21,22,24)/t9-,17+/m1/s1
InChIKeyYFEFWVJPLLPIKT-XLFHBGCDSA-N
XLogP2.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)[nH]c(=O)c12.
What is the InChIKey of 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?
The InChIKey is YFEFWVJPLLPIKT-XLFHBGCDSA-N. The full InChI is InChI=1S/C17H20ClF2N5O2/c1-2-21-14-10-12(11(20)13(18)23-15(10)26)22-16(24-14)27-8-17-4-3-5-25(17)7-9(19)6-17/h9H,2-8H2,1H3,(H,23,26)(H,21,22,24)/t9-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 399.83 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176974824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).