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

C18H20ClF2N7O — CID 164921915

IUPAC2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide
SMILESN#CNCCNc1nc(OC[C@@]23CCCN2CC(F)C3)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C18H20ClF2N7O/c19-15-13(21)14-12(7-25-15)16(24-4-3-23-10-22)27-17(26-14)29-9-18-2-1-5-28(18)8-11(20)6-18/h7,11,23H,1-6,8-9H2,(H,24,26,27)/t11?,18-/m0/s1
InChIKeyDZSTUUFESLMTBE-MCEAHNFKSA-N
MW423.86 g/mol
LogP2.26
Rot. Bonds7

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

2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide (PubChem CID 164921915) has the molecular formula C18H20ClF2N7O and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide.

Molecular Properties

Compound Name2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide
PubChem CID164921915
Molecular FormulaC18H20ClF2N7O
Molecular Weight423.86 g/mol
Exact Mass423.14
IUPAC Name2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide
SMILESN#CNCCNc1nc(OC[C@@]23CCCN2CC(F)C3)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C18H20ClF2N7O/c19-15-13(21)14-12(7-25-15)16(24-4-3-23-10-22)27-17(26-14)29-9-18-2-1-5-28(18)8-11(20)6-18/h7,11,23H,1-6,8-9H2,(H,24,26,27)/t11?,18-/m0/s1
InChIKeyDZSTUUFESLMTBE-MCEAHNFKSA-N
XLogP2.26
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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

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Related Compounds

US11453683, Example 310
CID 156124727
US11453683, Example 312
CID 156124731
US11453683, Example 414
CID 156124767
US11453683, Example 266
CID 156124781
US11453683, Example 328
CID 156125104
US11453683, Example 274
CID 156125218
US11453683, Example 276
CID 156125318
US11453683, Example 277
CID 156125319
US11453683, Example 380
CID 156125456
US11453683, Example 270
CID 156124794
US11453683, Example 264
CID 156124946
tert-Butyl (1R,5S)-3-(7-chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117201

Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide?
The IUPAC name of 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide (CID 164921915) is 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide.
What is the SMILES notation for 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide?
The canonical SMILES for 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide is N#CNCCNc1nc(OC[C@@]23CCCN2CC(F)C3)nc2c(F)c(Cl)ncc12.
What is the InChIKey of 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide?
The InChIKey is DZSTUUFESLMTBE-MCEAHNFKSA-N. The full InChI is InChI=1S/C18H20ClF2N7O/c19-15-13(21)14-12(7-25-15)16(24-4-3-23-10-22)27-17(26-14)29-9-18-2-1-5-28(18)8-11(20)6-18/h7,11,23H,1-6,8-9H2,(H,24,26,27)/t11?,18-/m0/s1.
What are the key properties of 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide?
2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide has a molecular weight of 423.86 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethylcyanamide is sourced from PubChem (CID 164921915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).