4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine

C17H22ClFN4O2 — CID 165162874

IUPAC4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
SMILESCCCCOc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C17H22ClFN4O2/c1-3-4-8-24-16-12-9-20-15(18)13(19)14(12)21-17(22-16)25-10-11-6-5-7-23(11)2/h9,11H,3-8,10H2,1-2H3/t11-/m0/s1
InChIKeyBGZRDAKLUHLWCL-NSHDSACASA-N
MW368.84 g/mol
LogP3.47
Rot. Bonds7

About 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine

4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 165162874) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
PubChem CID165162874
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Name4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
SMILESCCCCOc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(Cl)ncc12
InChIInChI=1S/C17H22ClFN4O2/c1-3-4-8-24-16-12-9-20-15(18)13(19)14(12)21-17(22-16)25-10-11-6-5-7-23(11)2/h9,11H,3-8,10H2,1-2H3/t11-/m0/s1
InChIKeyBGZRDAKLUHLWCL-NSHDSACASA-N
XLogP3.47
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 165162874) is 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine is CCCCOc1nc(OC[C@@H]2CCCN2C)nc2c(F)c(Cl)ncc12.
What is the InChIKey of 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?
The InChIKey is BGZRDAKLUHLWCL-NSHDSACASA-N. The full InChI is InChI=1S/C17H22ClFN4O2/c1-3-4-8-24-16-12-9-20-15(18)13(19)14(12)21-17(22-16)25-10-11-6-5-7-23(11)2/h9,11H,3-8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine?
4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 368.84 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-7-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 165162874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).