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

C22H28ClF2N5O2 — CID 164534523

IUPAC1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESOC1(CNc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)ncc23)CCCCC1
InChIInChI=1S/C22H28ClF2N5O2/c23-18-16(25)17-15(10-26-18)19(27-12-22(31)6-2-1-3-7-22)29-20(28-17)32-13-21-5-4-8-30(21)11-14(24)9-21/h10,14,31H,1-9,11-13H2,(H,27,28,29)/t14-,21+/m1/s1
InChIKeyXEOKZGCHZQNMLC-SZNDQCEHSA-N
MW467.95 g/mol
LogP3.88
Rot. Bonds6

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

1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 164534523) has the molecular formula C22H28ClF2N5O2 and a molecular weight of 467.95 g/mol. Its IUPAC name is 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID164534523
Molecular FormulaC22H28ClF2N5O2
Molecular Weight467.95 g/mol
Exact Mass467.19
IUPAC Name1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESOC1(CNc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)ncc23)CCCCC1
InChIInChI=1S/C22H28ClF2N5O2/c23-18-16(25)17-15(10-26-18)19(27-12-22(31)6-2-1-3-7-22)29-20(28-17)32-13-21-5-4-8-30(21)11-14(24)9-21/h10,14,31H,1-9,11-13H2,(H,27,28,29)/t14-,21+/m1/s1
InChIKeyXEOKZGCHZQNMLC-SZNDQCEHSA-N
XLogP3.88
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 164534523) is 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is OC1(CNc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)ncc23)CCCCC1.
What is the InChIKey of 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is XEOKZGCHZQNMLC-SZNDQCEHSA-N. The full InChI is InChI=1S/C22H28ClF2N5O2/c23-18-16(25)17-15(10-26-18)19(27-12-22(31)6-2-1-3-7-22)29-20(28-17)32-13-21-5-4-8-30(21)11-14(24)9-21/h10,14,31H,1-9,11-13H2,(H,27,28,29)/t14-,21+/m1/s1.
What are the key properties of 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 467.95 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 164534523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).