7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine

C21H25ClF2N6O — CID 164521713

IUPAC7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CC(F)C4)nc12
InChIInChI=1S/C21H25ClF2N6O/c22-18-16(24)17-15(7-25-18)19(29-9-13-2-3-14(10-29)26-13)28-20(27-17)31-11-21-4-1-5-30(21)8-12(23)6-21/h7,12-14,26H,1-6,8-11H2/t12?,13-,14+,21?
InChIKeyYAGFSWKWGSDOQE-ZYOHURMISA-N
MW450.92 g/mol
LogP2.71
Rot. Bonds4

About 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine

7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 164521713) has the molecular formula C21H25ClF2N6O and a molecular weight of 450.92 g/mol. Its IUPAC name is 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
PubChem CID164521713
Molecular FormulaC21H25ClF2N6O
Molecular Weight450.92 g/mol
Exact Mass450.17
IUPAC Name7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
SMILESFc1c(Cl)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CC(F)C4)nc12
InChIInChI=1S/C21H25ClF2N6O/c22-18-16(24)17-15(7-25-18)19(29-9-13-2-3-14(10-29)26-13)28-20(27-17)31-11-21-4-1-5-30(21)8-12(23)6-21/h7,12-14,26H,1-6,8-11H2/t12?,13-,14+,21?
InChIKeyYAGFSWKWGSDOQE-ZYOHURMISA-N
XLogP2.71
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine (CID 164521713) is 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine is Fc1c(Cl)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CC(F)C4)nc12.
What is the InChIKey of 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine?
The InChIKey is YAGFSWKWGSDOQE-ZYOHURMISA-N. The full InChI is InChI=1S/C21H25ClF2N6O/c22-18-16(24)17-15(7-25-18)19(29-9-13-2-3-14(10-29)26-13)28-20(27-17)31-11-21-4-1-5-30(21)8-12(23)6-21/h7,12-14,26H,1-6,8-11H2/t12?,13-,14+,21?.
What are the key properties of 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine?
7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 450.92 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164521713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).