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

C28H45F2N5O2Sn — CID 176974348

IUPAC8-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
SMILESCCCC[Sn](CCCC)(CCCC)c1[nH]c(=O)c2c(NC)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C16H18F2N5O2.3C4H9.Sn/c1-19-13-11-12(10(18)6-20-14(11)24)21-15(22-13)25-8-16-3-2-4-23(16)7-9(17)5-16;3*1-3-4-2;/h9H,2-5,7-8H2,1H3,(H,20,24)(H,19,21,22);3*1,3-4H2,2H3;/t9-,16+;;;;/m1..../s1
InChIKeyISYFMKDHYBTJLT-DAFVYLJXSA-N
MW640.41 g/mol
LogP5.51
Rot. Bonds14

About 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

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 (PubChem CID 176974348) has the molecular formula C28H45F2N5O2Sn and a molecular weight of 640.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID176974348
Molecular FormulaC28H45F2N5O2Sn
Molecular Weight640.41 g/mol
Exact Mass641.26
IUPAC Name8-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
SMILESCCCC[Sn](CCCC)(CCCC)c1[nH]c(=O)c2c(NC)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C16H18F2N5O2.3C4H9.Sn/c1-19-13-11-12(10(18)6-20-14(11)24)21-15(22-13)25-8-16-3-2-4-23(16)7-9(17)5-16;3*1-3-4-2;/h9H,2-5,7-8H2,1H3,(H,20,24)(H,19,21,22);3*1,3-4H2,2H3;/t9-,16+;;;;/m1..../s1
InChIKeyISYFMKDHYBTJLT-DAFVYLJXSA-N
XLogP5.51
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.41
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[Sn](CCCC)(CCCC)c1[nH]c(=O)c2c(NC)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.
What is the InChIKey of 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?
The InChIKey is ISYFMKDHYBTJLT-DAFVYLJXSA-N. The full InChI is InChI=1S/C16H18F2N5O2.3C4H9.Sn/c1-19-13-11-12(10(18)6-20-14(11)24)21-15(22-13)25-8-16-3-2-4-23(16)7-9(17)5-16;3*1-3-4-2;/h9H,2-5,7-8H2,1H3,(H,20,24)(H,19,21,22);3*1,3-4H2,2H3;/t9-,16+;;;;/m1..../s1.
What are the key properties of 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?
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 has a molecular weight of 640.41 g/mol, XLogP of 5.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176974348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).